54,253 results on '"Canonical ensemble"'
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52. Thermodynamics and phase transition of Bardeen black hole via Rényi statistics in grand canonical ensemble and canonical ensemble.
- Author
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Wang, Zefeng, Ren, Haizhen, Chen, Juhua, and Wang, Yongjiu
- Subjects
- *
CANONICAL ensemble , *PHASE transitions , *FIRST law of thermodynamics , *THERMODYNAMICS , *COSMOLOGICAL constant , *BLACK holes - Abstract
The thermodynamics of the Bardeen black hole in asymptotically flat space is investigated with the corrected first law of thermodynamics via Rényi statistics. The nonextensive parameter λ gives the possibility to the thermal stability of Bardeen black hole, and there is a Hawking–Page phase transition in the grand canonical ensemble (fixed the potential), which is similar to the cases of Bardeen black hole and corrected Bardeen black hole in asymptotically anti-de Sitter (AdS) space via standard Gibbs–Boltzmann (GB) statistics. By introducing the general Smarr formula via Rényi statistics, the thermodynamic pressure P is defined with the parameter λ and its conjugate quantity V is the thermodynamic volume (not a geometric spherical volume with horizon radius r h ). The thermodynamics of the asymptotically flat Bardeen black hole via Rényi statistics in the canonical ensemble (fixed the charge q) behaves like the van der Waals system, which is also same as the asymptotically Bardeen-AdS black hole via GB statistics. The analogy between the thermodynamics of the asymptotically flat Bardeen black hole from Rényi statistics and the Bardeen-AdS black hole from GB statistics makes us to consider what is the relation between the nonextensive parameter λ and the cosmological constant Λ . [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF
53. Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems.
- Author
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Harsha, Gaurav, Henderson, Thomas M., and Scuseria, Gustavo E.
- Subjects
- *
CANONICAL ensemble , *HUBBARD model , *WAVE functions , *PERTURBATION theory , *EVOLUTION equations , *DENSITY matrices - Abstract
We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. The resulting canonical thermal state obeys an imaginary-time evolution equation. Starting with the mean-field approximation, where the canonical thermal state becomes an antisymmetrized geminal power (AGP) wave function, we explore two different schemes to add correlation: by number-projecting a correlated grand-canonical thermal state and by adding correlation to the number-projected mean-field state. As benchmark examples, we use number-projected configuration interaction and an AGP-based perturbation theory to study the hydrogen molecule in a minimal basis and the six-site Hubbard model. [ABSTRACT FROM AUTHOR]
- Published
- 2020
- Full Text
- View/download PDF
54. Thermodynamics of $d$-dimensional Schwarzschild black holes in the canonical ensemble
- Author
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André, Rui and Lemos, José P. S.
- Subjects
High Energy Physics - Theory ,Condensed Matter - Statistical Mechanics ,General Relativity and Quantum Cosmology - Abstract
We study the thermodynamics of a $d$-dimensional Schwarzschild black hole in the canonical ensemble. This generalizes York's formalism to any number $d$ of dimensions. The canonical ensemble, characterized by a cavity of fixed radius $r$ and fixed temperature $T$ at the boundary, allows for two possible solutions in thermal equilibrium, a small and a large black hole. From the Euclidean action and the path integral approach, we obtain the free energy, the thermodynamic energy, the pressure, and the entropy, of the black hole plus cavity system. The entropy is given by the Bekenstein-Hawking area law. The heat capacity shows that the smaller black hole is in unstable equilibrium and the larger is stable. The photon sphere radius divides the stability criterion. To study perturbations, a generalized free energy function is obtained that allows to understand the possible phase transitions between classical hot flat space and the black holes. The Buchdahl radius, that appears naturally in the general relativistic study of star structure, also shows up in our context, the free energy is zero when the cavity's radius has the Buchdahl radius value. Then, if the cavity's radius is smaller than the Buchdahl radius classical hot flat space can nucleate a black hole. It is also pointed out the link between the canonical analysis performed and the direct perturbation of the path integral. Since gravitational hot flat space is a quantum system made purely of gravitons it is of interest to compare the free energies of quantum hot flat space and the stable black hole to find for which ranges of $r$ and $T$ one phase predominates over the other. Phase diagrams are displayed. The density of states at a given energy is found. Further calculations and comments are carried out, notably, a connection to thin shells in $d$ spacetime dimensions which are systems that are also apt to rigorous thermodynamics., Comment: 19 pages, 6 figures
- Published
- 2021
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55. Random Transitions of a Binary Star in the Canonical Ensemble
- Author
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Pierre-Henri Chavanis
- Subjects
statistical mechanics ,self-gravitating systems ,ensemble inequivalence ,metastable states ,random transitions ,Fokker–Planck equation ,Science ,Astrophysics ,QB460-466 ,Physics ,QC1-999 - Abstract
After reviewing the peculiar thermodynamics and statistical mechanics of self-gravitating systems, we consider the case of a “binary star” consisting of two particles of size a in gravitational interaction in a box of radius R. The caloric curve of this system displays a region of negative specific heat in the microcanonical ensemble, which is replaced by a first-order phase transition in the canonical ensemble. The free energy viewed as a thermodynamic potential exhibits two local minima that correspond to two metastable states separated by an unstable maximum forming a barrier of potential. By introducing a Langevin equation to model the interaction of the particles with the thermal bath, we study the random transitions of the system between a “dilute” state, where the particles are well separated, and a “condensed” state, where the particles are bound together. We show that the evolution of the system is given by a Fokker–Planck equation in energy space and that the lifetime of a metastable state is given by the Kramers formula involving the barrier of free energy. This is a particular case of the theory developed in a previous paper (Chavanis, 2005) for N Brownian particles in gravitational interaction associated with the canonical ensemble. In the case of a binary star (N=2), all the quantities can be calculated exactly analytically. We compare these results with those obtained in the mean field limit N→+∞.
- Published
- 2024
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56. Phase Structures and Transitions of Quintessence Surrounding RN Black Holes in a Grand Canonical Ensemble
- Author
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Huang, Yuchen, Jing, Hongmei, Tao, Jun, and Yao, Feiyu
- Subjects
General Relativity and Quantum Cosmology ,High Energy Physics - Phenomenology - Abstract
Considering a grand canonical ensemble, we study the phase structures and transitions of RN black holes surrounded by quintessence dark energy on two different boundary conditions, namely AdS space and a Dirichlet wall. For AdS space, under the condition of fixed temperature and potential, as the temperature increases for lower potential, the black hole undergoes a first-order phase transition, while for higher potential, no phase transition occurs. There are two different regions in the parameter space. For the Dirichlet wall, on which the temperature and potential are fixed and the state parameter of quintessence $\omega=-2/3$ is analyzed in detail. Then, three different physically allowed regions in the parameter space of the black hole are well studied. As the temperature rises, a first-order phase transition and a second-order phase transition may occur. In this case, there are nine regions in the parameter space, which is obviously distinct from the case of AdS space.
- Published
- 2021
- Full Text
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57. Thermodynamics and phase transition of Bardeen black hole via Rényi statistics in grand canonical ensemble and canonical ensemble
- Author
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Zefeng Wang, Haizhen Ren, Juhua Chen, and Yongjiu Wang
- Subjects
Astrophysics ,QB460-466 ,Nuclear and particle physics. Atomic energy. Radioactivity ,QC770-798 - Abstract
Abstract The thermodynamics of the Bardeen black hole in asymptotically flat space is investigated with the corrected first law of thermodynamics via Rényi statistics. The nonextensive parameter $$\lambda $$ λ gives the possibility to the thermal stability of Bardeen black hole, and there is a Hawking–Page phase transition in the grand canonical ensemble (fixed the potential), which is similar to the cases of Bardeen black hole and corrected Bardeen black hole in asymptotically anti-de Sitter (AdS) space via standard Gibbs–Boltzmann (GB) statistics. By introducing the general Smarr formula via Rényi statistics, the thermodynamic pressure P is defined with the parameter $$\lambda $$ λ and its conjugate quantity V is the thermodynamic volume (not a geometric spherical volume with horizon radius $$r_{h}$$ r h ). The thermodynamics of the asymptotically flat Bardeen black hole via Rényi statistics in the canonical ensemble (fixed the charge q) behaves like the van der Waals system, which is also same as the asymptotically Bardeen-AdS black hole via GB statistics. The analogy between the thermodynamics of the asymptotically flat Bardeen black hole from Rényi statistics and the Bardeen-AdS black hole from GB statistics makes us to consider what is the relation between the nonextensive parameter $$\lambda $$ λ and the cosmological constant $$\Lambda $$ Λ .
- Published
- 2023
- Full Text
- View/download PDF
58. Generalized free energy and dynamical state transition of the dyonic AdS black hole in the grand canonical ensemble
- Author
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Conghua Liu, Ran Li, Kun Zhang, and Jin Wang
- Subjects
Black Holes ,Stochastic Processes ,Classical Theories of Gravity ,Models of Quantum Gravity ,Nuclear and particle physics. Atomic energy. Radioactivity ,QC770-798 - Abstract
Abstract We study the generalized free energy of the dyonic AdS black hole in an ensemble with varying electric charge q E and fixed magnetic charge q M . When we adjust the temperature T and the electric potential Φ E of the ensemble, the Ricci scalar curvature R and electromagnetic potential A u usually diverge at the horizon. We regularize them and incorporate the off-shell corrections into the Einstein-Hilbert action. Alternatively, we find that the off-shell corrections can also be obtained by adding a boundary near the horizon to exclude the singularities. Ultimately, we derive the generalized free energy which is consistent with the definition of the thermodynamic relations. Based on the generalized free energy landscape, we can describe the dynamics of state transition as a stochastic process quantified by the Langevin equation. The path integral framework can be formulated to derive the time-dependent trajectory of the order parameter and the time evolution of the transition probability. By comparing the probability with the result of the classical master equation, we attribute the contribution to the probability of one pseudomolecule or antipseudomolecule (the instanton and anti-instanton pairs) to the rate of state transition. These results are consistent with the qualitative analysis of the free energy landscape.
- Published
- 2023
- Full Text
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59. Thermodynamics for Nonlinearity in Canonical Ensemble
- Author
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Yuge, Koretaka
- Subjects
Condensed Matter - Statistical Mechanics - Abstract
For classical discrete systems under constant composition, typically referred to as substitutional alloys, we propose basic frameworks that provide thermodynamic treatment of nonlinearity in canonical ensemble, i.e., nonlinear correspondence between a set of many-body interaction and equilibrium configuration through canonical average. We see that stochastic system evolution driven by the nonlinearity itself can be naturally transformed into system evolution contacting with a single thermal bath. This transformation enables bridge two different concepts of the local nonlinearity on configuration space and non-local nonlinearity on statistical manifold previously introduced: We derive relationships between nonlinearity evolution on statistical manifold and heat inflow through system evolution driven by the nonlinearity on cofiguration space. Owing to the transformation, we find upper bound for the average of the nonlinearity evolution, which is characterized by entropy production of ideally linear system., Comment: 6 pages. Adding 3 figures for concepts and results
- Published
- 2021
60. Modelling brain based on canonical ensemble with functional MRI: A thermodynamic exploration on neural system
- Author
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Zhou, Chenxi, Yang, Bin, Fan, Wenliang, and Li, Wei
- Subjects
Quantitative Biology - Neurons and Cognition ,80-10, 82-10, 92B99 ,I.5.4 ,I.6.5 ,J.3 - Abstract
Objective. Modelling is an important way to study the working mechanism of brain. While the characterization and understanding of brain are still inadequate. This study tried to build a model of brain from the perspective of thermodynamics at system level, which brought a new thinking to brain modelling. Approach. Regarding brain regions as systems, voxels as particles, and intensity of signals as energy of particles, the thermodynamic model of brain was built based on canonical ensemble theory. Two pairs of activated regions and two pairs of inactivated brain regions were selected for comparison in this study, and the analysis on thermodynamic properties based on the model proposed were performed. In addition, the thermodynamic properties were also extracted as input features for the detection of Alzheimer's disease. Main results. The experiment results verified the assumption that the brain also follows the thermodynamic laws. It demonstrated the feasibility and rationality of brain thermodynamic modelling method proposed, indicating that thermodynamic parameters could be applied to describe the state of neural system. Meanwhile, the brain thermodynamic model achieved much better accuracy in detection of Alzheimer's disease, suggesting the potential application of thermodynamic model in auxiliary diagnosis. Significance. (1) Instead of applying some thermodynamic parameters to analyze neural system, a brain model at system level was proposed from perspective of thermodynamics for the first time in this study. (2) The study discovered that the neural system also follows the laws of thermodynamics, which leads to increased internal energy, increased free energy and decreased entropy when system is activated. (3) The detection of neural disease was demonstrated to be benefit from thermodynamic model, implying the immense potential of thermodynamics in auxiliary diagnosis., Comment: 27 pages, 3 figures
- Published
- 2021
61. Finite Temperature Auxiliary Field Quantum Monte Carlo in the Canonical Ensemble
- Author
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Shen, Tong, Liu, Yuan, Yu, Yang, and Rubenstein, Brenda
- Subjects
Quantum Physics ,Condensed Matter - Strongly Correlated Electrons ,Physics - Chemical Physics - Abstract
Finite temperature auxiliary field-based Quantum Monte Carlo methods, including Determinant Quantum Monte Carlo (DQMC) and Auxiliary Field Quantum Monte Carlo (AFQMC), have historically assumed pivotal roles in the investigation of the finite temperature phase diagrams of a wide variety of multidimensional lattice models and materials. Despite their utility, however, these techniques are typically formulated in the grand canonical ensemble, which makes them difficult to apply to condensates like superfluids and difficult to benchmark against alternative methods that are formulated in the canonical ensemble. Working in the grand canonical ensemble is furthermore accompanied by the increased overhead associated with having to determine the chemical potentials that produce desired fillings. Given this backdrop, in this work, we present a new recursive approach for performing AFQMC simulations in the canonical ensemble that does not require knowledge of chemical potentials. To derive this approach, we exploit the convenient fact that AFQMC solves the many-body problem by decoupling many-body propagators into integrals over one-body problems to which non-interacting theories can be applied. We benchmark the accuracy of our technique on illustrative Bose and Fermi Hubbard models and demonstrate that it can converge more quickly to the ground state than grand canonical AFQMC simulations. We believe that our novel use of HS-transformed operators to implement algorithms originally derived for non-interacting systems will motivate the development of a variety of other methods and anticipate that our technique will enable direct performance comparisons against other many-body approaches formulated in the canonical ensemble., Comment: 15 pages, 4 figures
- Published
- 2020
- Full Text
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62. Phase transition and microstructures of five-dimensional charged Gauss-Bonnet-AdS black holes in the grand canonical ensemble
- Author
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Zhou, Run, Liu, Yu-Xiao, and Wei, Shao-Wen
- Subjects
General Relativity and Quantum Cosmology ,High Energy Physics - Theory - Abstract
In this paper, we study the small-large black hole phase transition and construct the Ruppeiner geometry for the five-dimensional charged Gauss-Bonnet-AdS black hole in the grand canonical ensemble. By making use of the equal area law, we obtain the analytical coexistence curve of the small and large black holes. Then the phase diagrams are examined. We also calculate the change of the thermodynamic volume during the small-large phase transition, which indicates that there exists a sudden change among the black hole microstructures. The corresponding normalized scalar curvature of the Ruppeiner geometry is also calculated. Combing with the empirical observation of scalar curvature, we find that for low electric potential, the attractive interaction dominates among the microstructures, while a high electric potential produces repulsive interactions. In the reduced parameter space, we observe that only attractive interaction is allowed when the coexistence region is excluded. The normalized scalar curvature also admits a critical exponent 2 and a universal constant $-\frac{1}{8}$. In particular, the value of the normalized scalar curvature keeps the same along the coexistence small and large black hole curves. So in the grand canonical ensemble, the interaction can keep constant at the phase transition where the black hole microstructures change. These results disclose the intriguing microstructures for the charged AdS black hole in the Gauss-Bonnet gravity., Comment: 16 pages and 8 figures
- Published
- 2020
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63. Nonequilibrium grand-canonical ensemble built from a physical particle reservoir
- Author
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Guioth, Jules and Bertin, Éric
- Subjects
Condensed Matter - Statistical Mechanics ,Condensed Matter - Soft Condensed Matter - Abstract
We introduce a nonequilibrium grand-canonical ensemble defined by considering the stationary state of a driven system of particles put in contact with a nonequilibrium particle reservoir. At odds with its equilibrium counterpart, or with purely formal constructions of a grand-canonical ensemble, this physically-motivated construction yields a grand-canonical distribution that depends on the details of the contact dynamics between the system and the reservoir. For non-interacting driven particles, a grand-canonical chemical potential can still be defined, although this chemical potential now differs from that of the reservoir. However, in the general case, the usual exponential factor (in the particle number) defining the grand-canonical chemical potential, is replaced by the exponential of a non-linear function of the density, this function being proportional to the volume. This case is illustrated explicitly on a one-dimensional lattice model. Although a grand-canonical chemical potential can no longer be defined in this case, it is possible for a subclass of contact dynamics to generalize the equilibrium fluctuation-response relation by introducing a small external potential difference between the system and the reservoir., Comment: 8 pages
- Published
- 2020
- Full Text
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64. Cluster expansion for the Ising model in the canonical ensemble
- Author
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Scola, Giuseppe
- Subjects
Mathematical Physics ,Mathematics - Probability ,60F05, 60F10, 82B05, 82B20 - Abstract
We show the validity of the cluster expansion in the canonical ensemble for the Ising model. We compare the lower bound of its radius of convergence with the one computed by the virial expansion working in the grand-canonical ensemble. Using the cluster expansion we give direct proofs with quantification of the higher order error terms for the decay of correlations, central limit theorem and large deviations.
- Published
- 2020
- Full Text
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65. Casimir effect in a dilute Bose gas in canonical ensemble within improved Hartree-Fock approximation
- Author
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Van Thu, Nguyen
- Subjects
Condensed Matter - Quantum Gases - Abstract
The Casimir effect in a dilute Bose gas confined between two planar walls is investigated in the canonical ensemble at zero temperature by means of Cornwall-Jackiw-Tomboulis effective action approach within the improved Hartree-Fock approximation. Our results show that: (i) the Casimir energy and the resulting Casimir force in the canonical ensemble remarkably differ from those in the grand canonical ensemble; (ii) when the distance between two planar walls increases, the Casimir energy and Casimir force decay in accordance with a half-integer power law in the canonical ensemble instead of an integer power law in the grand canonical ensemble.
- Published
- 2020
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66. Finite-temperature many-body perturbation theory in the grand canonical ensemble.
- Author
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Hirata, So and Jha, Punit K.
- Subjects
- *
PERTURBATION theory , *CANONICAL ensemble , *POWER series , *CHEMICAL potential , *ENTROPY , *QUANTUM perturbations , *SUBSPACES (Mathematics) - Abstract
A finite-temperature many-body perturbation theory is presented, which expands in power series the electronic grand potential, chemical potential, internal energy, and entropy on an equal footing. Sum-over-states and sum-over-orbitals analytical formulas for the second-order perturbation corrections to these thermodynamic properties are obtained in a time-independent, nondiagrammatic, algebraic derivation, relying on the sum rules of the Hirschfelder–Certain degenerate perturbation energies in a degenerate subspace as well as nine algebraic identities for the zeroth-order thermal averages of one- through four-indexed quantities and products thereof. They reproduce numerically exactly the benchmark data obtained as the numerical derivatives of the thermal-full-configuration-interaction results for a wide range of temperatures. [ABSTRACT FROM AUTHOR]
- Published
- 2020
- Full Text
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67. Virial expansions for correlation functions in canonical ensemble
- Author
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Rebenko, A. L.
- Published
- 2023
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68. Equivalence of the grand canonical ensemble and the canonical ensemble on 1d-lattice systems
- Author
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Kwon, Younghak, Lee, Jaehun, and Menz, Georg
- Subjects
Mathematics - Probability - Abstract
We consider a one-dimensional lattice system of unbounded, real-valued spins with arbitrary strong, quadratic, finite-range interaction. We show the equivalence of the grand canonical ensemble (gce) and the canonical ensemble (ce), in the sense of observables and correlations. A direct consequence is that the correlations of the ce decay exponentially plus a volume correction term. The volume correction term is uniform in the external field, the mean spin and scales optimally in the system size. This extends prior results of Cancrini & Martinelli for bounded discrete spins to unbounded continuous spins. The result is obtained by adapting Cancrini & Martinelli's method combined with authors' recent approach on continuous real-valued spin systems.
- Published
- 2019
69. Deep generative modelling of canonical ensemble with differentiable thermal properties.
- Author
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Shuo-Hui Li, Yao-Wen Zhang, and Ding Pan
- Published
- 2024
- Full Text
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70. Nonlinearly Charged Black Hole Chemistry with Massive Gravitons in the Grand Canonical Ensemble
- Author
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Dehghani, Ali and Hendi, Seyed Hossein
- Subjects
General Relativity and Quantum Cosmology ,High Energy Physics - Theory - Abstract
In the context of Black Hole Chemistry (BHC), holographic phase transitions of asymptotically anti-de Sitter (AdS) charged topological black holes (TBHs) in massive gravity coupled to Power Maxwell Invariant (PMI) electrodynamics are discussed in the grand canonical (fixed $U(1)$ potential, $\Phi$) ensemble. Considering all higher-order graviton's self-interactions of (dRGT) massive gravitational field theory in arbitrary dimensions, exact TBH solutions are derived, the explicit form of the on-shell action is computed, and the associated thermodynamic quantities in the Grand Canonical Ensemble (GCE) are calculated. In addition, the validity of the first law of thermodynamics and Smarr relation are examined in the extended phase space. Regarding this model, it is shown that a van der Waals (vdW) behavior takes place in $d \ge 4$ dimensions, a typical reentrant phase transition is observed in $d \ge 5$, and both anomalous vdW and triple point phenomena are recognized in $d \ge 6$. So, the results are quite different from their counterparts in the GCE of Maxwell-massive gravity. Besides, we briefly study the critical behaviors of higher-dimensional TBHs with a conformally invariant Maxwell source as a special subgroup of our solutions for both Einstein and massive gravity theories in various ensembles., Comment: 21 pages, 4 figures, 2 tables - Published version
- Published
- 2020
- Full Text
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71. Multiplicity dependence of (multi-)strange baryons in the canonical ensemble with phase shift corrections
- Author
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Cleymans, Jean, Lo, Pok Man, Redlich, Krzysztof, and Sharma, Natasha
- Subjects
High Energy Physics - Phenomenology ,High Energy Physics - Experiment - Abstract
The increase in strangeness production with charged particle multiplicity, as seen by the ALICE collaboration at CERN in p-p, p-Pb and Pb-Pb collisions, is investigated in the hadron resonance gas model taking into account interactions among hadrons using S-matrix corrections based on known phase shift analyses. Strangeness conservation is taken into account in the framework of the canonical strangeness ensemble. A very good description is obtained for the variation of the strangeness content in the final state as a function of the number of charged hadrons in the mid-rapidity region using the same fixed temperature value as obtained in the most central Pb-Pb collisions. It is shown that the number of charged hadrons is linearly proportional to the volume of the system. For small multiplicities the canonical ensemble with local strangeness conservation restricted to mid-rapidity leads to a stronger suppression of (multi-)strange baryons than seen in the data. This is compensated by introducing a global conservation of strangeness in the whole phase-space which is parameterized by the canonical correlation volume larger than the fireball volume at the mid-rapidity. The results on comparing the hadron resonance gas model with and without S-matrix corrections, are presented in detail. It is shown that the interactions introduced by the phase shift analysis via the S-matrix formalism are essential for a better description of the yields data., Comment: 15 pages, 10 figures
- Published
- 2020
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72. Comparative Study of a Critical Behavior of a Coupled Spin-Electron Model on a Doubly Decorated Square Lattice in the Canonical and Grand-Canonical Ensemble
- Author
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Čenčariková, H. and Tomašovičová, N.
- Subjects
Condensed Matter - Statistical Mechanics - Abstract
The critical behavior of a hybrid spin-electron model with localized Ising spins placed on nodal sites and mobile electrons delocalized over bonds between two nodal lattice sites is analyzed by the use of a generalized decoration-iteration transformation. Our attention is primarily concentrated on a rigorous analysis of a critical temperature in canonical and grand-canonical statistical ensemble at two particular electron concentrations, corresponding to a quarter ($\rho\!=\!1$) and a half ($\rho\!=\!2$) filled case. It is found that the critical temperature of the investigated spin-electron system in the canonical and grand-canonical ensemble may be remarkably different and is very sensitive to the competition among the model parameters like the electron hopping amplitude ($t$), the Ising coupling between the localized spins ($J'$), the electrostatic potential ($V$) and the electron concentration ($\rho$). In addition, it is detected that the increasing electrostatic potential has a reduction effect upon the deviation between critical temperatures in both statistical ensembles., Comment: 3 pages, 1 figure
- Published
- 2020
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73. Theory of Non-Interacting Fermions and Bosons in the Canonical Ensemble
- Author
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Barghathi, Hatem, Yu, Jiangyong, and Del Maestro, Adrian
- Subjects
Condensed Matter - Statistical Mechanics ,Condensed Matter - Quantum Gases - Abstract
We present a self-contained theory for the exact calculation of particle number counting statistics of non-interacting indistinguishable particles in the canonical ensemble. This general framework introduces the concept of auxiliary partition functions, and represents a unification of previous distinct approaches with many known results appearing as direct consequences of the developed mathematical structure. In addition, we introduce a general decomposition of the correlations between occupation numbers in terms of the occupation numbers of individual energy levels, that is valid for both non-degenerate and degenerate spectra. To demonstrate the applicability of the theory in the presence of degeneracy, we compute energy level correlations up to fourth order in a bosonic ring in the presence of a magnetic field., Comment: 17 pages, 4 figures. Cross-references added. For associated code and data repository see: https://github.com/DelMaestroGroup/CanonicalEnsembleTheory-paper-code
- Published
- 2020
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74. Theoretical study of the olfactory perception of floral odorant on OR10J5 and Olfr16 using the grand canonical ensemble in statistical physics approach
- Author
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Ben Khemis, Ismahene, Aouaini, Fatma, Ben Hadj Hassine, Siwar, and Ben Lamine, Abdelmottaleb
- Published
- 2022
- Full Text
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75. Random Phase Product Sate for Canonical Ensemble
- Author
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Iitaka, Toshiaki
- Subjects
Condensed Matter - Strongly Correlated Electrons ,Quantum Physics - Abstract
Method of random phase product state (RPPS) is proposed to calculate canonical ensemble average of quantum systems described with matrix product states and also with tensor network states in general. The RPPS method is an extension of the method of random phase state for full Hilbert space representation. The validity of the method is confirmed by comparing the average energy of N-site antiferromagnetic spin-1/2 Heisenberg chain model with open boundary conditions with the result of direct method (for up to N=14) and minimally entangled typical thermal state (METTS) method (for N=100). Numerical advantages of the RPPS such as parallelization, combined calculation of thermal averages at different temperatures, parameters for controlling error are discussed. View point of self-averaging for the super-convergence of random state method is emphasized in addition to that of typicality., Comment: 5 pages, 3 figures
- Published
- 2020
76. Gravitational duals to the grand canonical ensemble abhor Cauchy horizons
- Author
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Hartnoll, Sean A., Horowitz, Gary T., Kruthoff, Jorrit, and Santos, Jorge E.
- Subjects
High Energy Physics - Theory ,General Relativity and Quantum Cosmology - Abstract
The gravitational dual to the grand canonical ensemble of a large $N$ holographic theory is a charged black hole. These spacetimes -- for example Reissner-Nordstr\"om-AdS -- can have Cauchy horizons that render the classical gravitational dynamics of the black hole interior incomplete. We show that a (spatially uniform) deformation of the CFT by a neutral scalar operator generically leads to a black hole with no inner horizon. There is instead a spacelike Kasner singularity in the interior. For relevant deformations, Cauchy horizons never form. For certain irrelevant deformations, Cauchy horizons can exist at one specific temperature. We show that the scalar field triggers a rapid collapse of the Einstein-Rosen bridge at the would-be Cauchy horizon. Finally, we make some observations on the interior of charged dilatonic black holes where the Kasner exponent at the singularity exhibits an attractor mechanism in the low temperature limit., Comment: 27 pages, 7 figures. v2: Minor comments added and minor improvement made to discussion of Einstein-Rosen bridge collapse
- Published
- 2020
- Full Text
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77. Thermodynamics of five-dimensional Schwarzschild black holes in the canonical ensemble
- Author
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André, Rui and Lemos, José P. S.
- Subjects
High Energy Physics - Theory ,General Relativity and Quantum Cosmology - Abstract
We study the thermodynamics of a five-dimensional Schwarzschild black hole in the canonical ensemble using York's formalism. Inside a cavity of fixed size $r$ and fixed temperature $T$, there is a threshold at $\pi r T = 1$ above which a black hole can be in thermal equilibrium. This thermal equilibrium can be achieved for two specific black holes, a small black hole of horizon radius $r_{+1}$, and a large black hole of radius $r_{+2}$. In five dimensions, the radii $r_{+1}$ and $r_{+2}$ have an exact expression. Through the path integral formalism and the partition function, one obtains the action and the free energy. This leads to the thermal energy and entropy of the system, the latter turning out to be given by the Bekenstein-Hawking area law $S = \frac{A_{+}}{4}$, where $A_+$ is the black hole's surface area. The heat capacity is positive when the heat bath is placed at a radius $r$ that is equal or less than the photonic orbit, implying thermodynamic stability. This means that the small black hole is unstable and the large one is stable. A generalized free energy is used to show that it is feasible that classical hot flat space transits through $r_{+1}$ to settle at the stable $r_{+2}$. Remarkably, the free energy of the larger $r_{+2}$ black hole is zero when the cavity radius is equal to the Buchdahl radius. The relation to the instabilities that arise due to perturbations in the path integral in the instanton solution is mentioned. Quantum hot flat space has negative free energy and we find the conditions for which the large black hole, quantum hot flat space, or both are the ground state. The corresponding phase diagram is displayed. Using the density of states $\nu$ at a given energy $E$ we also find that the entropy of the large black hole $r_{+2}$. In addition, we make the connection between the five-dimensional thermodynamics and York's four-dimensional results., Comment: 11 pages, 3 figures
- Published
- 2020
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78. Entropy and canonical ensemble of hybrid quantum classical systems
- Author
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Alonso, J. L., Bouthelier, C., Castro, A., Clemente-Gallardo, J., and Jover-Galtier, J. A.
- Subjects
Physics - Chemical Physics ,Condensed Matter - Statistical Mechanics ,82B03, 82B05, 82B10 - Abstract
In this work we generalize and combine Gibbs and von Neumann approaches to build, for the first time, a rigorous definition of entropy for hybrid quantum-classical systems. The resulting function coincides with the two cases above when the suitable limits are considered. Then, we apply the MaxEnt principle for this hybrid entropy function and obtain the natural candidate for the Hybrid Canonical Ensemble (HCE). We prove that the suitable classical and quantum limits of the HCE coincide with the usual classical and quantum canonical ensembles since the whole scheme admits both limits, thus showing that the MaxEnt principle is applicable and consistent for hybrid systems., Comment: 7 pages. Final preprint corresponding to the published version of the manuscript
- Published
- 2020
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79. Temperature-dependent bandgap of (In,Ga)As via P5Grand: A Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble
- Author
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Han, Gyuseung, Yeu, In Won, Ye, Kun Hee, Yoon, Seungjae, Jeong, Taeyoung, Lee, Seung-Cheol, Hwang, Cheol Seong, and Choi, Jung-Hae
- Published
- 2022
- Full Text
- View/download PDF
80. Radioactive decay seen as temporal canonical ensemble
- Author
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Prvanović, Slobodan
- Published
- 2020
- Full Text
- View/download PDF
81. Revealing the Size and Potential Dependent D 2 O Microkinetics on Pt Nanoparticles Using Grand Canonical Ensemble Modeling.
- Author
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Wang S, Li X, Zheng J, and Wang J
- Abstract
Revealing the potential and nanoparticle size effect is significant for understanding the electrochemical microkinetic behaviors under real reaction conditions. Herein, an efficient strategy of combining the robust fully converged constant potential (FCP) algorithm and the size dependent site distribution rule assumption was proposed. A simple reaction of isotopic D
2 O/H2 O adsorption and dissociation on Pt nanoparticles was set as the model reaction. The results show that the cathodic negative potential and the anodic positive potential would result in the D2 O orientation of the D-down/O-down physisorption configuration. Microkinetic simulations by this strategy obtained electrochemical widows for D2 O/H2 O dissociation, and the optimal Pt nanoparticle diameter was predicted to be 1.8 nm, which agrees well with the experimental observation of ∼2 nm threshold. The kinetic isotope effect (KIE) rate constant ratio at the optimal potential of -0.80 V vs SHE was calculated to be ∼1.83. This work provides a guideline in studying electrochemical electrode-electrolyte interactions on nanoparticles.- Published
- 2024
- Full Text
- View/download PDF
82. Construction of the interface potential from a series of canonical ensemble simulations.
- Author
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Jain, Karnesh, Schultz, Andrew J., and Errington, Jeffrey R.
- Subjects
- *
CANONICAL ensemble , *THIN films , *LIQUID films , *CONTACT angle , *FILM series - Abstract
We introduce a method to construct the interface potential from a series of molecular dynamics simulations conducted within the canonical ensemble. The interface potential provides the surface excess free energy associated with the growth of a fluid film from a surface. We collect the force that the fluid exerts on the surface (disjoining pressure) at a series of film thicknesses. These force data are then integrated to obtain the interface potential. "Spreading" and "drying" versions of the general approach are considered. The spreading approach focuses on the growth of a thin liquid film from a solid substrate in a mother vapor. The drying approach focuses on the growth of a thin vapor film on a solid substrate in a mother liquid. The methods provide a means to compute the contact angle of a fluid droplet in contact with the surface. The general method is applied to two model systems: (1) a monatomic Lennard-Jones fluid in contact with atomistically detailed face centered cubic (FCC) substrate and (2) TIP4P/2005 water in contact with a rigid silica surface. For the Lennard-Jones model system, we generate results with both the drying and spreading methods at various temperatures and substrate strengths. These results are compared to those from previous simulation studies. For the water system, the drying method is used to obtain wetting properties over a range of temperatures. The water system also highlights challenges associated with application of the spreading method within the framework pursued here. [ABSTRACT FROM AUTHOR]
- Published
- 2019
- Full Text
- View/download PDF
83. Cosmic censorship hypothesis and entropy bound on black holes in a canonical ensemble
- Author
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Yang, Run-Qiu
- Subjects
General Relativity and Quantum Cosmology ,High Energy Physics - Theory - Abstract
This paper argues that the weak cosmic censorship hypothesis implies that the Schwarzschild black hole has maximal entropy in all stationary black holes of fixing temperature, or equivalently, to store a same amount of information the Schwarzschild black hole has highest temperature. It then gives the independent mathematical proofs for 4-dimensional general static black holes and stationary-axisymmetric black holes which have "$t$-$\phi$" reflection isometry. This result does not only provide a new universal bound between temperature and entropy of black holes but also offers us new evidence to support the weak cosmic censorship hypothesis., Comment: 7 pages two-column, 2 figures,published version
- Published
- 2020
- Full Text
- View/download PDF
84. The quantum canonical ensemble in phase space
- Author
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de Almeida, Alfredo M. Ozorio, Ingold, Gert-Ludwig, and Brodier, Olivier
- Subjects
Quantum Physics - Abstract
The density operator for a quantum system in thermal equilibrium with its environment depends on Planck's constant, as well as the temperature. At high temperatures, the Weyl representation, that is, the thermal Wigner function, becomes indistinguishable from the corresponding classical distribution in phase space, whereas the low temperature limit singles out the quantum ground state of the system's Hamiltonian. In all regimes, thermal averages of arbitrary observables are evaluated by integrals, as if the thermal Wigner function were a classical distribution. The extension of the semiclassical approximation for quantum propagators to an imaginary thermal time, bridges the complex intervening region between the high and the low temperature limit. This leads to a simple quantum correction to the classical high temperature regime, irrespective of whether the motion is regular or chaotic. A variant of the full semiclassical approximation with a real thermal time, though in a doubled phase space, avoids any search for particular trajectories in the evaluation of thermal averages. The double Hamiltonian substitutes the stable minimum of the original system's Hamiltonian by a saddle, which eliminates local periodic orbits from the stationary phase evaluation of the integrals for the partition function and thermal averages., Comment: 24 pages, 2 figures
- Published
- 2020
- Full Text
- View/download PDF
85. Combinatorial origins of the canonical ensemble
- Author
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Ufniarz, Kornelia and Siudem, Grzegorz
- Subjects
Mathematical Physics - Abstract
The Darwin-Fowler method in combination with the steepest descent approach is a common tool in the asymptotic description of many models arising from statistical physics. In this work, we focus rather on the non-asymptotic behavior of the Darwin-Fowler procedure. By using a combinatorial approach based on Bell polynomials, we solve it exactly. Due to that approach, we also show relationships of typical models with combinatorial Lah and Stirling numbers.
- Published
- 2020
86. Atomistic learning in the electronically grand-canonical ensemble
- Author
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Xi Chen, Muammar El Khatib, Per Lindgren, Adam Willard, Andrew J. Medford, and Andrew A. Peterson
- Subjects
Materials of engineering and construction. Mechanics of materials ,TA401-492 ,Computer software ,QA76.75-76.765 - Abstract
Abstract A strategy is presented for the machine-learning emulation of electronic structure calculations carried out in the electronically grand-canonical ensemble. The approach relies upon a dual-learning scheme, where both the system charge and the system energy are predicted for each image. The scheme is shown to be capable of emulating basic electrochemical reactions at a range of potentials, and coupling it with a bootstrap-ensemble approach gives reasonable estimates of the prediction uncertainty. The method is also demonstrated to accelerate saddle-point searches, and to extrapolate to systems with one to five water layers. We anticipate that this method will allow for larger length- and time-scale simulations necessary for electrochemical simulations.
- Published
- 2023
- Full Text
- View/download PDF
87. Finite-Temperature Many-Body Perturbation Theory in the Canonical Ensemble
- Author
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Jha, Punit K. and Hirata, So
- Subjects
Physics - Chemical Physics ,Condensed Matter - Statistical Mechanics - Abstract
Benchmark data are presented for the zeroth- through third-order many-body perturbation corrections to the electronic Helmholtz energy, internal energy, and entropy in the canonical ensemble in a wide range of temperature. They are determined as numerical $\lambda$-derivatives of the respective quantities computed by thermal full configuration interaction with a perturbation-scaled Hamiltonian, $\hat{H}=\hat{H}_0+\lambda\hat{V}$. Sum-over-states analytical formulas for up to the third-order corrections to these properties are also derived as analytical $\lambda$-derivatives. These formulas, which are verified by exact numerical agreement with the benchmark data, are given in terms of the Hirschfelder-Certain degenerate perturbation energies and should be valid for both degenerate and nondegenerate reference states at any temperature down to zero. The results in the canonical ensemble are compared with the same in the grand canonical ensemble.
- Published
- 2019
- Full Text
- View/download PDF
88. Canonical vs. Grand Canonical Ensemble for Bosonic Gases under Harmonic Confinement
- Author
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Andrea Crisanti, Luca Salasnich, Alessandro Sarracino, and Marco Zannetti
- Subjects
statistical ensemble ,Bose–Einstein condensation ,photons ,Science ,Astrophysics ,QB460-466 ,Physics ,QC1-999 - Abstract
We analyze the general relation between canonical and grand canonical ensembles in the thermodynamic limit. We begin our discussion by deriving, with an alternative approach, some standard results first obtained by Kac and coworkers in the late 1970s. Then, motivated by the Bose–Einstein condensation (BEC) of trapped gases with a fixed number of atoms, which is well described by the canonical ensemble and by the recent groundbreaking experimental realization of BEC with photons in a dye-filled optical microcavity under genuine grand canonical conditions, we apply our formalism to a system of non-interacting Bose particles confined in a two-dimensional harmonic trap. We discuss in detail the mathematical origin of the inequivalence of ensembles observed in the condensed phase, giving place to the so-called grand canonical catastrophe of density fluctuations. We also provide explicit analytical expressions for the internal energy and specific heat and compare them with available experimental data. For these quantities, we show the equivalence of ensembles in the thermodynamic limit.
- Published
- 2024
- Full Text
- View/download PDF
89. Asymptotic Behavior of a Sequence of Conditional Probability Distributions and the Canonical Ensemble
- Author
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Cheng, Yu-Chen, Qian, Hong, and Zhu, Yizhe
- Subjects
Mathematical Physics ,Condensed Matter - Statistical Mechanics ,Mathematics - Probability ,Physics - Data Analysis, Statistics and Probability - Abstract
The probability distribution of a function of a subsystem conditioned on the value of the function of the whole, in the limit when the ratio of their values goes to zero, has a limit law: It equals the unconditioned marginal probability distribution weighted by an exponential factor whose exponent is uniquely determined by the condition. We apply this theorem to explain the canonical equilibrium ensemble of a system in contact with a heat reservoir. Since the theorem only requires analysis at the level of the function of the subsystem and reservoir, it is applicable even without the knowledge of the composition of the reservoir itself, which extends the applicability of the canonical ensemble. Furthermore, we generalize our theorem to a model with strong interaction that contributes an additional term to the exponent, which is beyond the typical case of approximately additive functions. This result is new in both physics and mathematics, as a theory for the Gibbs conditioning principle for strongly correlated systems. A corollary provides a precise formulation of what a temperature bath is in probabilistic term, Comment: 49 pages, LaTeX; typos corrected; abstract revised; new subsection 1.1: The equivalence of ensembles added
- Published
- 2019
- Full Text
- View/download PDF
90. Attractive inter-particle force in Van der Waals model of hadron gas in the grand canonical ensemble
- Author
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Krivenko-Emetov, Yaroslav
- Subjects
High Energy Physics - Phenomenology ,Nuclear Theory - Abstract
We generalize derivation of partition functions of the grand canonical ensemble for the multicomponent van der Waals gas of interacting particles by hardcore potentials to the case of the attractive large-distance mean field. The formulas obtained by the saddle point method for the thermodynamic potentials with the transparent non-relativistic limit to the case of conserving large number of particles for different gas components like neutrons and protons of nuclear matter can be used for analysis of experimental data for the particle number ratios in nucleus-nucleus collisions at high excitation energies., Comment: 10 pages, 2 figures
- Published
- 2019
91. Condensation vs Ordering: From the Spherical Models to BEC in the Canonical and Grand Canonical Ensemble
- Author
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Crisanti, A., Sarracino, A., and Zannetti, M.
- Subjects
Condensed Matter - Statistical Mechanics ,Condensed Matter - Quantum Gases ,Quantum Physics - Abstract
In this paper we take a fresh look at the long standing issue of the nature of macroscopic density fluctuations in the grand canonical treatment of the Bose-Einstein condensation (BEC). Exploiting the close analogy between the spherical and mean-spherical models of magnetism with the canonical and grand canonical treatment of the ideal Bose gas, we show that BEC stands for different phenomena in the two ensembles: an ordering transition of the type familiar from ferromagnetism in the canonical ensemble and condensation of fluctuations, i.e. growth of macroscopic fluctuations in a single degree of freedom, without ordering, in the grand canonical case. We further clarify that this is a manifestation of nonequivalence of the ensembles, due to the existence of long range correlations in the grand canonical one. Our results shed new light on the recent experimental realization of BEC in a photon gas, suggesting that the observed BEC when prepared under grand canonical conditions is an instance of condensation of fluctuations., Comment: 9 pages, 3 figures, to appear in Physical Review Research
- Published
- 2019
- Full Text
- View/download PDF
92. Phase Structures and Transitions of Born-Infeld Black Holes in a Grand Canonical Ensemble
- Author
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Liang, Kangkai, Wang, Peng, Wu, Houwen, and Yang, Mingtao
- Subjects
General Relativity and Quantum Cosmology ,High Energy Physics - Theory - Abstract
To make a Born-Infeld (BI) black hole thermally stable, we consider two types of boundary conditions, i.e., the asymptotically anti-de Sitter (AdS) space and a Dirichlet wall placed in the asymptotically flat space. The phase structures and transitions of these two types of BI black holes, namely BI-AdS black holes and BI black holes in a cavity, are investigated in a grand canonical ensemble, where the temperature and the potential are fixed. For BI-AdS black holes, the globally stable phases can be the thermal AdS space. For small values of the potential, there is a Hawking-Page-like first order phase transition between the BI-AdS black holes and the thermal-AdS space. However, the phase transition becomes zeroth order when the values of the potential are large enough. For BI black holes in a cavity, the globally stable phases can be a naked singularity or an extremal black hole with the horizon merging with the wall, which both are on the boundaries of the physical parameter region. The thermal flat space is never globally preferred. Besides a first order phase transition, there is a second order phase transition between the globally stable phases. Thus, it shows that the phase structures and transitions of BI black holes with these two different boundary conditions have several dissimilarities., Comment: 29 pages, 22 figures. arXiv admin note: text overlap with arXiv:1901.06216
- Published
- 2019
- Full Text
- View/download PDF
93. One-body reduced density-matrix functional theory for the canonical ensemble
- Author
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Sutter, S. M., Giesbertz, K. J.H., Sutter, S. M., and Giesbertz, K. J.H.
- Abstract
We establish one-body reduced density matrix (1RDM) functional theory for the canonical ensemble in a finite basis set at an elevated temperature. Including temperature guarantees the differentiability of the universal functional by occupying all states and additionally not fully occupying the states in a fermionic system. We use the convexity of the universal functional and invertibility of the potential-to-1RDM map to show that the subgradient contains only one element which is equivalent to differentiability. This allows us to show that all 1RDMs with a purely fractional occupation number spectrum (0
- Published
- 2023
- Full Text
- View/download PDF
94. Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians
- Author
-
Melander, Marko M.
- Published
- 2021
- Full Text
- View/download PDF
95. The quantum canonical ensemble in phase space
- Author
-
Ozorio de Almeida, Alfredo M., Ingold, Gert-Ludwig, and Brodier, Olivier
- Published
- 2021
- Full Text
- View/download PDF
96. Brief Review on the Connection between the Micro-Canonical Ensemble and the Sq-Canonical Probability Distribution
- Author
-
Angel R. Plastino and Angelo Plastino
- Subjects
generalized entropies ,micro-canonical ensemble ,Sq non-additive entropies ,Science ,Astrophysics ,QB460-466 ,Physics ,QC1-999 - Abstract
Non-standard thermostatistical formalisms derived from generalizations of the Boltzmann–Gibbs entropy have attracted considerable attention recently. Among the various proposals, the one that has been most intensively studied, and most successfully applied to concrete problems in physics and other areas, is the one associated with the Sq non-additive entropies. The Sq-based thermostatistics exhibits a number of peculiar features that distinguish it from other generalizations of the Boltzmann–Gibbs theory. In particular, there is a close connection between the Sq-canonical distributions and the micro-canonical ensemble. The connection, first pointed out in 1994, has been subsequently explored by several researchers, who elaborated this facet of the Sq-thermo-statistics in a number of interesting directions. In the present work, we provide a brief review of some highlights within this line of inquiry, focusing on micro-canonical scenarios leading to Sq-canonical distributions. We consider works on the micro-canonical ensemble, including historical ones, where the Sq-canonical distributions, although present, were not identified as such, and also more resent works by researchers who explicitly investigated the Sq-micro-canonical connection.
- Published
- 2023
- Full Text
- View/download PDF
97. The canonical ensemble
- Author
-
Atkins, Peter, primary, de Paula, Julio, additional, and Keeler, James, additional
- Published
- 2022
- Full Text
- View/download PDF
98. GRAND PARTITION FUNCTION FUNCTIONAL FOR SIMPLE FLUIDS.
- Author
-
Yukhnovskii, I. R. and Romanik, R. V.
- Subjects
- *
CANONICAL ensemble , *STATISTICAL correlation , *CUMULANTS , *FLUIDS , *PARTITION functions - Abstract
In this paper, we will systematically present the method of collective variables with a reference system for a classical many-particle interacting system in the grand canonical ensemble. The emphasis will be placed on the details of calculations. In particular, the usage of total correlation functions defined for the grand canonical ensemble allows us to investigate very accurately the cumulants of the grand partition function for the reference system. It is shown that any cumulant Mn can be expressed as a product of three components: the average particle number within the reference system. Kronecker's symbol for n wave vectors, and the n-particle structure factor. The functional expression for the grand partition function is derived, with all coefficients explicitly defined. The coordinates of the critical point are computed in the mean field approximation. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
99. Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble
- Author
-
Amir Kotobi, Lucas Schwob, Gregor B. Vonbun-Feldbauer, Mariana Rossi, Piero Gasparotto, Christian Feiler, Giel Berden, Jos Oomens, Bart Oostenrijk, Debora Scuderi, Sadia Bari, and Robert H. Meißner
- Subjects
Chemistry ,QD1-999 - Abstract
Infrared spectroscopy is widely used for detailed insights into the three-dimensional molecular structure of biomolecules, however, the accurate description of experimental data by theoretical approaches remains challenging due to the dynamic processes that occur in biomolecules. Here, the authors report the accurate interpretation and reproduction of experimental infrared spectra of a model peptide in the gas phase using a combination of replica-exchange molecular dynamics simulations, machine learning and ab initio calculations based on representative structural conformers.
- Published
- 2023
- Full Text
- View/download PDF
100. Thermodynamical stability of $f(R)$-AdS black holes in grand canonical ensemble
- Author
-
Zhang, Ming
- Subjects
General Relativity and Quantum Cosmology - Abstract
In this paper, $n$-dimensional ($n=4p, p$ is a positive integer) $f(R)$-AdS black holes is divided into Schwazschild-AdS (SAdS) like ones and Reissner-Nordstr\"{o}m-AdS (RN-AdS) like ones. Thermodynamical stability of them in grand canonical ensemble is investigated. Locally, we find that the RN-AdS like $f(R)$ black holes will experience either type-one or type-two phase transitions from unstable states to stable states, whereas there are only type-two phase transitions between that two states for SAdS like $f(R)$ black holes. Globally, we find that there are type-one Hawking-Page like phase transitions between thermal AdS state and $f(R)$ black holes. Using thermodynamical geometry method, we find that thermodynamical extrinsic curvature can only provide accurate stability information near type-two (not type-one) phase transition points for $f(R)$ black holes in grand canonical ensemble., Comment: 9 pages
- Published
- 2018
- Full Text
- View/download PDF
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