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A low-cost approach for stochastically sampling static exchange during time-dependent Hartree–Fock-type propagation is presented. This enables the use of an excellent hybrid density functional theory (DFT) starting point for stochastic GW quasiparticle energy calculations. Generalized Kohn–Sham molecular orbitals and energies, rather than those of a local-DFT calculation, are used for building the Green function and effective Coulomb interaction. The use of an optimally tuned hybrid diminishes the starting point dependency in one-shot stochastic GW, effectively avoiding the need for self-consistent GW iterations. [ABSTRACT FROM AUTHOR]

Stochastic equations of hydrodynamic theory of plasma are presened. The article shows that for transfer processes in liquid and gas, on the one hand, and in plasma, on the other hand, there exist sets of stochastic differential equations for substantial quantities based on the equality of measures between deterministic motion and random motion. It is shown that the application of these stochastic equations makes it possible to obtain new theoretical solutions for the occurrence of turbulence also for a plasma as a result of its heating in an external electric field instead of only for a classical gas, as it was proved previously. Theoretical solutions for the conductivity of turbulent plasma during its heating in an external electric field are considered. At a first time taking into account the turbulence parameters theoretical relations for the electron drift velocity and corresponding relations for electron mobility, for the frequency of electron collisions, and for the Coulomb integral are obtained. All theoretical relations are applied to calculate the conductivity during the turbulent heating of plasma in an electric field. Here experiments with hydrogen plasma are being considered. The theoretical explanation of the cause for the existence of a constant conductivity in the field of strength E = 0.6 - 19 V/cm and its fall at 19 < E < 100 V/cm is given. The calculated dependences of plasma conductivity are in satisfactory agreement with experimental data at the electric-field strength in the turbulent region E = 0.6 - 100 V/cm and in the region E < 0.6 V/cm.The equation for the critical electric-field strength is presented. [ABSTRACT FROM AUTHOR]

In some geomechanical treatments of induced seismicity, the fault surface is idealized to be a plane. We depart from this assumption by comparing a discretization model and a kriging model, both of which allow the incorporation of rugosity, roughness, and curvature into the fault surface and subsequent geomechanical models of hazard. We test the Hogback Flexural Faults of the San Juan Basin, which could potentially pose a problem for induced seismicity in a carbon sequestration project in the northwestern portion of the basin. The discretization model emmeshes data about the location of the fault surface in three-dimensional space into hexagonally close-packed spheres. Each sphere that contains enough data is termed a region and Bayes' Law is used to find a distribution of strikes and dips that describe the data within the region. The kriging model uses Gaussian processes to interpolate and extrapolate a surface through all data points. The results show that the discretized regions possess, in general, lower Coulomb failure functions, but the uncertainty in the distributions, i.e., the ranges, becomes greater as the discretization increases due to overfitting. The majority of the uncertainty in both the discretization model and the kriging model is contained in the geomechanical priors. Finally, the discretization and kriging of the fault surface elucidates locations with higher Coulomb failure functions. [ABSTRACT FROM AUTHOR]

The method of finding the values of asymptotic normalization coefficients (ANC) is proposed based on the analytic continuation of the -matrix that describes the elastic nuclear scattering into the unphysical region of the negative energy of collision (). The formula is derived, expressing the partial-wave scattering amplitude through the -matrix and modified Coulomb functions. This formula allows, when continuing the amplitude to the region , to overcome difficulties associated with irregular behavior of the scattering amplitude near if the Coulomb interaction is present. The proposed method is used to determine the ANC for the channel C. [ABSTRACT FROM AUTHOR]

We describe a time-dependent functional involving the relative entropy and the P H1 seminorm, which decreases along solutions to the spatially homogeneous Landau equation with Coulomb potential. The study of this monotone functional sheds light on the competition between dissipation and nonlinearity for this equation. It enables us to obtain new results concerning regularity/ blowup issues for the Landau equation with Coulomb potential. [ABSTRACT FROM AUTHOR]

Due to the availability of fuel, favorable kinetics, and high output energy, the deuterium-tritium (D-T) fusion reaction is dominantly used in thermonuclear fusion. This paper presents a detailed, step-by-step theoretical calculation of the D-T fusion cross-section within the framework of the phenomenological R-matrix method. The fundamental principles of the phenomenological R-matrix method are outlined. Nuclear and Coulomb interactions are addressed by the R-matrix formalism, which classifies the configuration space into internal and external regions, respectively. Precise Coulomb functions are utilized in the calculations, essential for the accurate determination of the penetration and shift factors. Precise Coulomb functions for the D+T, 4He+12C systems have been calculated. The penetration and shift factors for the D+T system for a given angular momentum have been obtained. Two different R-matrix models with parameters from recent scientific papers are employed to calculate D-T fusion cross-sections and reaction rates, which are then compared with those obtained from the ENDF/B-VIII.0 library data. Within a crucial low-energy range (from 0 to 0.1 MeV), important for fusion technology, our results show quite good agreement with experimental data, while in a high-energy range, the obtained results are slightly underestimated due to non-resonant 5He levels not being taken into account. These findings indicate that the models can be used for future thermonuclear fusion applications. [ABSTRACT FROM AUTHOR]

The Higgs boson decay to a massive bottom quark pair provides the dominant contribution to the Higgs boson width. We present an exact result for such a decay induced by the bottom quark Yukawa coupling with next-to-next-to-leading order (NNLO) QCD corrections. We have adopted the canonical differential equations in the calculation and obtained the result in terms of multiple polylogarithms. We also compute the contribution from the decay to four bottom quarks which consists of complete elliptic integrals or their one-fold integrals. The result in the small bottom quark mass limit coincides with the previous calculation using the large momentum expansion. The threshold expansion exhibits power divergent terms in the bottom quark velocity, which has a structure different from that in but can be reproduced by computing the corresponding Coulomb Green function. The NNLO corrections significantly reduce the uncertainties from both the renormalization scale and the renormalization scheme of the bottom quark Yukawa coupling. Our result can be applied to a heavy scalar decay to a top quark pair. [ABSTRACT FROM AUTHOR]

The electronic and optical responses of an organic semiconductor (OSC) are dictated by the chemistries of the molecular or polymer building blocks and how these chromophores pack in the solid state. Understanding the physicochemical nature of these responses is not only critical for determining the OSC performance for a particular application, but the UV/visible optical response may also be of potential use to determine aspects of the molecular-scale solid-state packing for crystal polymorphs or thin-film morphologies that are difficult to determine otherwise. To probe these relationships, we report the quantum-chemical investigation of a series of trialkyltetrelethynyl acenes (tetrel = silicon or germanium) that adopt the brickwork, slip-stack, or herringbone (HB) packing configurations; the π-conjugated backbones considered here are pentacene and anthradithiophene. For comparison, HB-packed (unsubstituted) pentacene is also included. Density functional theory and G0W0 (single-shot Green's function G and/or screened Coulomb function W) electronic band structures, G0W0-Bethe–Salpeter equation-derived optical spectra, polarized ϵ2 spectra, and distributions of both singlet and triplet exciton wave functions are reported. Configurational disorder is also considered. Furthermore, we evaluate the probability of singlet fission in these materials through energy conservation relationships. [ABSTRACT FROM AUTHOR]

Strong Coulomb repulsion between the two charges in a square planar mixed-valence cell in quantum cellular automata (QCA) allows us to encode the binary information in the two energetically beneficial diagonal distributions of the electronic density. In this article, we pose a question: to what extent is this condition obligatory for the design of the molecular cell? To answer this question, we examine the ability to use a square-planar cell composed of one-electron mixed valence dimers to function in QCA in a general case when the intracell Coulomb interaction U is not supposed to be extremely strong, which means that it is comparable with the characteristic electron transfer energy (violated strong U limit). Using the two-mode vibronic model treated within the semiclassical (adiabatic) and quantum-mechanical approaches, we demonstrate that strong vibronic coupling is able to create a considerable barrier between the two diagonal-type charge configurations, thus ensuring bistability and polarizability of the cells even if the Coulomb barrier is not sufficient. The cases of weak and moderate Coulomb repulsion and strong vibronic coupling are exemplified by consideration of the cation radicals of the two polycyclic derivatives of norbornadiene [C12H12]+ and [C17H16]+ with the terminal C=C chromophores playing the role of redox sites. By using the detailed ab initio data, we reveal the main characteristics of the bi-dimeric cells composed of these molecules and illustrate the pronounced effect of the vibronic recovery clearly manifesting itself in the shape of the cell–cell response function. Revealing such "vibronic recovery" of strong localization when the strong U limit is violated suggests a way to a significant expansion of the class of molecular systems suitable as QCA cells. [ABSTRACT FROM AUTHOR]

The Bethe–Salpeter equation (BSE) that results from the GW approximation to the self-energy is a frequency-dependent (nonlinear) eigenvalue problem due to the dynamically screened Coulomb interaction between electrons and holes. The computational time required for a numerically exact treatment of this frequency dependence is O(N6), where N is the system size. To avoid the common static screening approximation, we show that the full-frequency dynamical BSE can be exactly reformulated as a frequency-independent eigenvalue problem in an expanded space of single and double excitations. When combined with an iterative eigensolver and the density fitting approximation to the electron repulsion integrals, this reformulation yields a dynamical BSE algorithm whose computational time is O(N5), which we verify numerically. Furthermore, the reformulation provides direct access to excited states with dominant double excitation character, which are completely absent in the spectrum of the statically screened BSE. We study the 21Ag state of butadiene, hexatriene, and octatetraene and find that GW/BSE overestimates the excitation energy by about 1.5–2 eV and significantly underestimates the double excitation character. [ABSTRACT FROM AUTHOR]

Accurate simulations of a condensed system of ions or polar molecules are concerned with proper handling of the involved electrostatics. For such a Coulomb system at a charged planar interface, the Coulomb interaction averaged over the lateral directions with preserved symmetry serves as a necessary constraint in building any accurate handling that reconciles a simulated singlet charge density with the corresponding macroscopic charge/dielectric response. At present, this symmetry-preserving mean field (SPMF) condition represented in the reciprocal space is conjectured to be necessary for a simulated bulk system to reproduce correctly the charge structure factor of the macroscopic bulk as well. In this work, we further examine analytically the asymptotic behavior of the charge structure factor at small wavenumbers for an arbitrary charge–charge interaction. In light of our theoretical predictions, simulations with lengths of nearly 0.1 μm are carried out to demonstrate that typical efficient methods violating the SPMF condition, indeed, fail to capture the exact charge correlations at small wavenumbers for both ionic and polar systems. However, for both types of systems, these existing methods can be simply amended to match the SPMF condition and subsequently to precisely probe the electrostatic correlations at all length scales. [ABSTRACT FROM AUTHOR]

In this paper, we discuss the semi-classical gravitational wave corrections to Gauss's law and obtain an explicit solution for the electromagnetic potential. The gravitational wave perturbs the Coulomb potential with a function that propagates it to the asymptotics. [ABSTRACT FROM AUTHOR]

We successfully detected widely distributed ground displacements for the 2023 Kahramanmaraş, Turkey, earthquakes by conducting interferometric synthetic aperture radar (InSAR) analyses using a ScanSAR observation mode. Major deformation extended approximately 350 and 150 km along the southern and northern strands bifurcating in the west of the East Anatolian Fault, produced by the main shock and the largest aftershock. The deformation map reveals that the ruptures propagated on the Erkenek, Pazarcık and Amanos segments on the southern strand and the Çardak segment on the northern strand. The fault plane of the northern strand bends approximately 45° at both edges with Z-shaped crank geometry. The bending fault at the western edge runs just along the Çardak segment but does not reach the Savrun segment, while at the eastern edge it deviates from known active faults such as Sürgü, Malatya faults and Doğansehır fault zone. A 3-D displacement map demonstrates that almost pure left-lateral fault motions were distributed along the two strands, with little vertical deformation. The moment magnitudes estimated from the slip distribution model were 7.82 and 7.66 for the southern and northern strands, respectively, with the Erkenek and Çardak segments having the largest released seismic moments on each strand, corresponding to approximately 31 and 57 per cent of the total, respectively. The Coulomb Failure Function change values indicate that the main shock can promote the largest aftershock with a standard value of the effective friction coefficient. Additionally, the unclamping effect controlled by the frictional property of the rock was a key factor in pulling the trigger of the seismic event on the northern strand. The historically accumulated and released seismic energies were imbalanced for the Pazarcık and Erkenek segments, suggesting that the 2023 event does not support a simple characteristic earthquake model; rather, it may be consistent with a supercycle model, in which the slip remnants from the characteristic earthquakes have been historically accumulated as coupling on a fault and released as huge earthquakes at longer intervals. [ABSTRACT FROM AUTHOR]

The two-particle regular Coulomb T-matrix of the continuous spectrum is described. It is rigorously shown that it exists in the sense of the generalized functions, and in the weak representation belongs to the set of Hilbert space functions. The above function satisfies the two-particle homogeneous integral equation of perturbation theory. Due to its simple analytic structure and the correct properties, the obtained function is expected to be very useful for studying the standard singular integral equations of the scattering theory of several charged particles. Our calculations are carried out within the complex analysis using the modern non-standard methods. [ABSTRACT FROM AUTHOR]

In this paper, we investigated elastic cross-sections of 1 6 , 1 8 O projectiles on different targets such as Boron, Carbon, Oxygen, Calcium, Iron, Zirconium, Tin and Lead targets at different energies. Elastic cross-sections are evaluated using an optical model. (d σ / d Ω) total is studied as a function of different entrance channel parameters. Accordingly, we developed an empirical relation for (d σ / d Ω) total as a function of the Coulomb interaction parameter, mass number of compound nuclei and center of mass-energy. The proposed empirical formula also reproduces experimental cross-sections with deviation of about 0.55. Hence, along with the optical model, the proposed formula can also be used to reproduce elastic scattering cross-sections of 1 6 , 1 8 O-induced fusion reactions at different energies. [ABSTRACT FROM AUTHOR]

Measurements of Bose–Einstein correlations played a crucial role in the discovery and the subsequent detailed exploration of the Quark-Gluon-Plasma (QGP) created in high-energy collisions of heavy nuclei. Such measurements gave rise to femtoscopy, a flourishing sub-field of high-energy physics, and there are important new directions to explore and discoveries to be made in the near future. One of these important current topics is the precise investigation of the shape of the correlation functions utilizing Lévy-stable sources. In this paper, we utilize Lebesgue's dominated convergence theorem and Fubini's theorem to present a novel method of calculating the shape of the two-particle correlation functions, including the Coulomb final-state interaction. This method relies on an exact calculation of a large part of the necessary integrals of the Coulomb wave function and can be utilized to calculate the correlation function for any source function with an easily accessible Fourier transform. In this way, it is eminently applicable to Lévy-stable source functions. In this particular case, we find that the new method is more robust and allows the investigation of a wider parameter range than the previously utilized techniques. We present an easily applicable software package that is ready to use in experimental studies. [ABSTRACT FROM AUTHOR]

Two integral transforms involving Gaussian hypergeometric functions in the Kernel, which are generalization of classical Riemann-Liouville and Erdeyi-Kober fractional integral are considered and Applied on the Bessel functions of the first kind and thus two main results are derived, which are given in the form of two theorems. These two main results are obtained in terms of generalized wright functions, which are also expressed in terms of generalized hypergeometric functions, Corollaries & special cases are also considered. [ABSTRACT FROM AUTHOR]

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Spontaneous positron emission, caused by the supercritical Coulomb source with charge Z and size R , is explored in essentially nonperturbative approach with emphasis on the VP-energy ℰ VP , considered as a function of the Coulomb source parameters Z and R. The specific contribution to ℰ VP , which appears in the supercritical case due to direct Coulomb interaction between VP-charge densities ϱ VP (r) , is outlined and studied in detail. It is shown that after first levels diving into the lower continuum, this contribution to ℰ VP , being properly renormalized, turns out to be negative in contrast to the classical electrostatics and so could play an important role in spontaneous emission, especially for Z just above the first Z cr , 1 . The additional problems of spontaneous emission, caused by the lepton number conservation, are also discussed. [ABSTRACT FROM AUTHOR]

We report on the potential of the potassium magnesium fluoride (KMgF) crystal as a fast-response scintillator with tunable cross-luminescence (CL) emission wavelength through high-pressure applications. By performing first-principles density functional theory calculations using the Perdew–Burke–Ernzerhof (PBE) hybrid functional including exact exchange (PBE0) and Green's function and screened Coulomb interaction approximation as implemented in the Vienna Ab initio Simulation Package using plane-wave basis sets within the projector-augmented wave method, we identify the specific valence-to-core band transition that results in the experimentally observed CL emission at 148 nm (8.38 eV) and 170 nm (7.29 eV) wavelengths with intrinsically fast decay times of 290 ps and 210 ps, respectively. Uniform volume compression through hydrostatic high-pressure applications could decrease the energy gap between the valence and core bands, potentially shifting the CL emission wavelength to the ultraviolet (UV) region from 200 nm (6.2 eV) to 300 nm (4.1 eV). The ability to tune and shift the CL emission to UV wavelengths allows for the detection of the CL emission using UV-sensitive photodetectors in ambient atmosphere instead of highly specialized vacuum UV detectors operating in vacuum while maintaining the intrinsically fast CL decay times, thereby opening up new possibilities for KMgF as a fast-response scintillator. [ABSTRACT FROM AUTHOR]

Recently, it has been proved that a set of spherically symmetric non-degenerate densities determines uniquely the Coulomb external potential. This theory is now extended to degenerate states. Euler equations and Kohn–Sham equations are derived and a novel form of the virial theorem is presented. It is emphasized that degenerate states of atoms can be rigorously treated as spherically symmetric when a subspace density is used with equal weighting factors. [ABSTRACT FROM AUTHOR]

The question of classicality is addressed in relation with the shape of the nuclear skeleton of molecular systems. As the most natural environment, the electrons of the molecule are considered as continuously monitoring agents for the nuclei. For this picture, an elementary formalism of decoherence theory is developed and numerical results are presented for few-particle systems. The numerical examples suggest that the electron–nucleus Coulomb interaction is sufficient for inducing a blurred shape with strong quantum coherences in compounds of the lightest elements, H2, D2, T2, and HeH+. [ABSTRACT FROM AUTHOR]

We present two new developments for computing excited state energies within the GW approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed into two parts: one is deterministic, while the other relies on stochastic sampling. Second, this separation allows constructing a subspace self-energy, which contains dynamic correlation from only a particular (spatial or energetic) region of interest. The methodology is exemplified on large-scale simulations of nitrogen-vacancy states in a periodic hBN monolayer and hBN-graphene heterostructure. We demonstrate that the deterministic embedding of strongly localized states significantly reduces statistical errors, and the computational cost decreases by more than an order of magnitude. The computed subspace self-energy unveils how interfacial couplings affect electronic correlations and identifies contributions to excited-state lifetimes. While the embedding is necessary for the proper treatment of impurity states, the decomposition yields new physical insight into quantum phenomena in heterogeneous systems. [ABSTRACT FROM AUTHOR]

We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies on a mapping between wave-function calculations in a finite basis set and range-separated DFT (RSDFT) through the definition of an effective non-divergent interaction corresponding to the electron–electron Coulomb interaction projected in the finite basis set. This enables the use of RSDFT-type complementary density functionals to recover the dominant part of the short-range correlation effects missing in this finite basis set. To study both weak and strong correlation regimes, we consider the potential energy curves of the H10, N2, O2, and F2 molecules up to the dissociation limit, and we explore various approximations of complementary functionals fulfilling two key properties: spin-multiplet degeneracy (i.e., independence of the energy with respect to the spin projection Sz) and size consistency. Specifically, we investigate the dependence of the functional on different types of on-top pair densities and spin polarizations. The key result of this study is that the explicit dependence on the on-top pair density allows one to completely remove the dependence on any form of spin polarization without any significant loss of accuracy. Quantitatively, we show that the basis-set correction reaches chemical accuracy on atomization energies with triple-ζ quality basis sets for most of the systems studied here. In addition, the present basis-set incompleteness correction provides smooth potential energy curves along the whole range of internuclear distances. [ABSTRACT FROM AUTHOR]

By applying a recently developed solution method for the Fredholm integral equation of the second kind, we obtain an expression for Green's function of the Smoluchowski equation with a reaction sink. The result is applied to obtain accurate analytical expressions for the time-dependent survival probability of a geminate reactant pair and the rate coefficient of the bulk recombination between reactants undergoing diffusive motions under strong Coulomb interactions. The effects of both repulsive and attractive interactions are considered, and the results are compared with the numerical results obtained by solving the equation for the survival probability and the nonequilibrium pair correlation function. It is shown that the solutions are accurate enough for most reasonable parameter values. [ABSTRACT FROM AUTHOR]

Recently, it was shown that the calculation of quasiparticle energies using the G0W0 approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb interaction in terms of the eigenstates of the static dielectric matrix. Avoiding the evaluation of virtual electronic states leads to improved efficiency and ease of convergence of G0W0 calculations. Here, we propose a further improvement of the efficiency of these calculations, based on an approximation of density-density response functions of molecules and solids. The approximation relies on the calculation of a subset of eigenvectors of the dielectric matrix using the kinetic operator instead of the full Hamiltonian, and it does not lead to any substantial loss of accuracy for the quasiparticle energies. The computational savings introduced by this approximation depend on the system, and they become more substantial as the number of electrons increases. [ABSTRACT FROM AUTHOR]

In this paper, we study some geometric properties of a class of analytic functions which is defined from the J-fraction expansion of the ratio {zf'(z)}/{f(z)}. We find the disk domain which is mapped into a starlike domain by these functions. Moreover, we study similar results for two different normalized forms of regular Coulomb wave functions and a normalized Bessel function of the first kind by using continued fractions expansions. [ABSTRACT FROM AUTHOR]

We constructed an integrated rupture model of the 2021 M w 7.1 Fukushima earthquake, an intraplate earthquake, by resolving both its spatiotemporal distribution of slip-rate and high-frequency (∼1 Hz) radiations. We analysed near-field seismic observations using a novel finite-fault inversion method that allows automatic parametrization and teleseismic data from multiple arrays using the MUSIC backprojection (BP) method that enhances imaging resolution. The inverted slip distribution obtained from waveforms filtered in the frequency band of 0.02–0.2 Hz showed that the kinematic rupture propagated along both the strike (∼35 km) and dip directions (∼85 km), and that the large-slip area was located southwest to the hypocentre with a maximum slip of ∼1.03 m. Overall, no obvious frequency-dependent rupture behaviours occurred during the rupture process due to the deep nucleation of the Fukushima earthquake on a heterogeneous fault where sizes of asperities do not monotonically increase with depth, which sheds light on understanding the rupture dynamics of intraplate earthquakes in subduction zones. Both the slip inversion and BP revealed the general rupture feature of this earthquake with southwestward and updip directivity. A comparison of BPs between multiple arrays indicates that the source–receiver geometry and the directivity effect of an earthquake may cause critical discrepancies in BPs of different arrays. From the temporal change of stress around the hypocentre of the 2021 Fukushima earthquake due to the 2011 Tohoku-Oki M w 9.1 earthquake, the long-term dominance of viscoelastic relaxation increased the Coulomb failure function (CFF) by 0.3–0.7 MPa, indicating that the occurrence of the Fukushima earthquake has been likely promoted by the post-seismic deformation due to the Tohoku-Oki earthquake. [ABSTRACT FROM AUTHOR]

We investigate the mesoscopic electron transport through multiple quantum dot systems in a T-shaped configuration and analyse the effect of the number of quantum dots on transport observables. Analytically, the expressions for the transmission probability and current have been derived, in the presence of intradot Coulomb interaction, using non-equilibrium Green function techniques. The higher-order Green functions containing the Coulomb interaction term have been decoupled using the mean-field approximation. The analytical, as well as the numerical, calculations have been presented for single, double and triple quantum dot systems in T-shaped configuration and then the results have been generalised for N number of quantum dots in the same configuration. The transport observables, such as transmission coefficient, I–V characteristics and differential conductance, have been numerically analysed. Numerical results show a systematic variation in the number of transmission spectrum peaks as the number of quantum dots side-coupled to the active dot increases. It is found that the number of the transmission probability peaks is directly related to the number of quantum dots and the peak spacings are controlled by the inter-dot coupling strength. However, the magnitude of the current is hardly affected by the increase in the number of side-coupled dots in T-shaped quantum dot systems. [ABSTRACT FROM AUTHOR]

First-principles calculations based on a truncated Coulomb hybrid functional were used to elucidate Y 2 O 3 doping of HfO 2. We calculated the formation enthalpies as well as density of states of nearly 1200 defective structures of two phases of HfO 2 : room-temperature monoclinic and high-temperature cubic structures. For dilute doping, the monoclinic phase is retained and electron trapping states are introduced near the conduction band minimum. For doping concentrations near to 12.5 at. %, the cubic phase is stabilized and the gap is free from charge trapping defect states, making it a suitable high-dielectric constant material for complementary metal-oxide semiconductor applications. [ABSTRACT FROM AUTHOR]

First-principles calculations based on a truncated Coulomb hybrid functional were used to elucidate Y 2 O 3 doping of HfO 2. We calculated the formation enthalpies as well as density of states of nearly 1200 defective structures of two phases of HfO 2 : room-temperature monoclinic and high-temperature cubic structures. For dilute doping, the monoclinic phase is retained and electron trapping states are introduced near the conduction band minimum. For doping concentrations near to 12.5 at. %, the cubic phase is stabilized and the gap is free from charge trapping defect states, making it a suitable high-dielectric constant material for complementary metal-oxide semiconductor applications. [ABSTRACT FROM AUTHOR]

We compare the magnitudes of the single-particle relaxation time exactly computed in the variable phase approach with those computed in the first Born approximation for doped semiconductors such as Si and GaAs, assuming that the Coulomb impurities are randomly distributed centers. We find that for typical dopant concentrations in Si, the Born approximation can overestimate the single-particle relaxation time by roughly 40% and underestimate it by roughly 30%. Finally, we show that the strong interference of phase shifts is missing in the strong scattering regime where the Born approximation fails. [ABSTRACT FROM AUTHOR]

The appearance of intrinsic ferromagnetism in 2D materials opens the possibility of investigating the interplay between magnetism and topology. The magnetic anisotropy energy (MAE) describing the easy axis for magnetization in a particular direction is an important yardstick for nanoscale applications. Here, the first-principles approach is used to investigate the electronic band structures, the strain dependence of MAE in pristine VSi2Z4 (Z = P, As) and its Janus phase VSiGeP2As2 and the evolution of the topology as a function of the Coulomb interaction. In the Janus phase the compound presents a breaking of the mirror symmetry, which is equivalent to having an electric field, and the system can be piezoelectric. It is revealed that all three monolayers exhibit ferromagnetic ground state ordering, which is robust even under biaxial strains. A large value of coupling J is obtained, and this, together with the magnetocrystalline anisotropy, will produce a large critical temperature. We found an out-of-plane (in-plane) magnetization for VSi2P4 (VSi2As4), and an in-plane magnetization for VSiGeP2As2. Furthermore, we observed a correlation-driven topological transition in the Janus VSiGeP2As2. Our analysis of these emerging pristine and Janus-phased magnetic semiconductors opens prospects for studying the interplay between magnetism and topology in two-dimensional materials. [ABSTRACT FROM AUTHOR]

Inorganic halide-based perovskites are of great interest as materials for photo-voltaic and optoelectronic devices. Here we present a first-principles study of the structural, electronic, elastic and optical properties of alkali-metal lead iodides MPbI3 (M = Li, Na, K), with the emphasis on the role of their first cation M. In particular, this work is the first investigation of the elastic and optical properties of MPbI3 (M = Na, K). Our results show that the first cation has insignificant effect on the properties mentioned above, although there is some increase in the lattice constant when we pass from Li to Na. The energy band gap values calculated for our perovskites in a generalized gradient approximation agree with the available theoretical data but not with the experimental results. A better agreement with the experiment can be achieved with the approaches of Green’s function and screened Coulomb interaction approximation. We demonstrate that our compounds have a direct band gap. The optical properties of MPbI3 are calculated using a density-functional perturbation theory. Our data shows that MPbI3 (M = Na, K) have a weak response to electromagnetic radiation at high photon energies and a strong response at low energies. [ABSTRACT FROM AUTHOR]

Dielectric engineering of heterostructures made from two-dimensional van der Waals semiconductors is a unique and powerful tool to tailor the electric and optical band gaps solely via the dielectric environment and the crystal thickness modulation. Here, we utilize high quality MoTe2 monolayer and bilayer crystals as a candidate for near-infrared photonic applications. The crystals are exfoliated on various technologically relevant carrier substrates: silicon/silicon dioxide, poly(methyl methacrylate), hexagonal boron nitride, silicon carbide, and silicon nitride. These substrates provide a large range of high frequency dielectric constants from 2.1 to 7.0 for MoTe2-containing heterostructures. We assess the relationship between the environmental dielectric function and Coulomb screening by combining detailed spectroscopic measurements, utilizing low-temperature and high-spatially resolved photoluminescence and contrast reflectivity, with microscopic many-body modeling, to explore the potential of this less-recognized material platform for applications in optoelectronics at photon wavelengths above 1 μm. We observe a redshift of the optical gap emission energy from the monolayer to bilayer regime on the order of 30 meV. Furthermore, the thickness controlled shift is slightly larger than the one induced by the local dielectric environment, which ranges on the order of 20 meV for the MoTe2 monolayers and on the order of 8 meV for the MoTe2 bilayers. We also show that the local dielectric screening barely affects the trion binding energy, which is captured by our microscopic model, accounting for the screened Coulomb potential for the heterostructures. [ABSTRACT FROM AUTHOR]

When taking into account the electronic correlations such as the onsite Coulomb repulsion and coupling between electrons, spins and orbitals, many fascinating novel quantum states beyond the free-electron framework can emerge, e.g., unconventional superconductivity and quantum spin liquids. The understanding of these new states not only will expand the existing territory of our knowledge, but also likely lead to revolution in quantum science and technology. Therefore, studying the strongly correlated physics is a cutting-edge theme in condensed matter physics. The parent state of cuprate high-temperature superconductors is a Mott insulator, an insulating state due to the strong electronic correlation, whereas the band theory predicts it to be metallic. Due to the Coulomb gap in Mott insulators, the charge degree of freedom is often frozen, which makes electrical transport measurements inapplicable. As a probe sensitive to the elementary excitations of quasiparticles not limited to electrons, but also including magnons, spinons, as well as phonons, thermal transport measurements play an important role in the study of strongly correlated electronic systems. In this paper, we review some of the recent interesting results on unconventional superconductors, heavy fermions and quantum spin liquids utilizing the longitudinal thermal transport measurements, complimentary to our recent review article on the progress of the transverse thermal conductivity measurements on the thermal Hall effect. [ABSTRACT FROM AUTHOR]

Dielectric engineering of heterostructures made from two-dimensional van der Waals semiconductors is a unique and powerful tool to tailor the electric and optical band gaps solely via the dielectric environment and the crystal thickness modulation. Here, we utilize high quality MoTe2 monolayer and bilayer crystals as a candidate for near-infrared photonic applications. The crystals are exfoliated on various technologically relevant carrier substrates: silicon/silicon dioxide, poly(methyl methacrylate), hexagonal boron nitride, silicon carbide, and silicon nitride. These substrates provide a large range of high frequency dielectric constants from 2.1 to 7.0 for MoTe2-containing heterostructures. We assess the relationship between the environmental dielectric function and Coulomb screening by combining detailed spectroscopic measurements, utilizing low-temperature and high-spatially resolved photoluminescence and contrast reflectivity, with microscopic many-body modeling, to explore the potential of this less-recognized material platform for applications in optoelectronics at photon wavelengths above 1 μm. We observe a redshift of the optical gap emission energy from the monolayer to bilayer regime on the order of 30 meV. Furthermore, the thickness controlled shift is slightly larger than the one induced by the local dielectric environment, which ranges on the order of 20 meV for the MoTe2 monolayers and on the order of 8 meV for the MoTe2 bilayers. We also show that the local dielectric screening barely affects the trion binding energy, which is captured by our microscopic model, accounting for the screened Coulomb potential for the heterostructures. [ABSTRACT FROM AUTHOR]

We present a new polarizable coarse-grained martini force field for monovalent ions, called refIon, which is developed mainly for the accurate reproduction of electrostatic properties in aqueous electrolyte solutions. The ion model relies on full long-range Coulomb interactions and introduces satellite charges around the central interaction site in order to model molecular polarization effects. All force field parameters are matched to reproduce the mass density and the static dielectric permittivity of aqueous NaCl solutions, such that experimental values are well-reproduced up to moderate salt concentrations of 2 m o l / l. In addition, an improved agreement with experimentally measured ionic conductivities is observed. Our model is validated with regard to analytic solutions for the ion distribution around highly charged rod-like polyelectrolytes in combination with atomistic simulations and experimental results concerning structural properties of lipid bilayers in the presence of distinct salt concentrations. Further results regarding the coordination numbers of counterions around dilute poly(styrene sulfonate) and poly(diallyldimethylammonium) polyelectrolyte chains also highlight the applicability of our approach. The introduction of our force field allows us to eliminate heuristic scaling factors, as reported for previous martini ion models in terms of effective salt concentrations, and in consequence provides a better agreement between simulation and experimental results. The presented approach is specifically useful for recent martini attempts that focus on highly charged systems—such as models of DNA, polyelectrolytes or polyelectrolyte complexes—where precise studies of electrostatic effects and charge transport processes are essential. [ABSTRACT FROM AUTHOR]

Chemistry is governed by the principle of quantum mechanics as expressed by the Schrödinger equation (SE) and Dirac equation (DE). The exact general theory for solving these fundamental equations is therefore a key for formulating accurately predictive theory in chemical science. The free-complement (FC) theory for solving the SE of atoms and molecules proposed by one of the authors is such a general theory. On the other hand, the working theory most widely used in chemistry is the chemical formula that refers to the molecular structural formula and chemical reaction formula, collectively. There, the central concepts are the local atomic concept, transferability, and from-atoms- to-molecule concept. Since the chemical formula is the most successful working theory in chemistry ever existed, we formulate our FC theory to have the structure reflecting the chemical formula. Our basic postulate is that as far as the SE is the principle of chemistry, its solutions for chemistry should have the structure that can be related to the chemical formulas. So, in this paper, we first formulate a theory that designs the wave function to reflect the structure of the chemical formula. We call this theory chemical formula theory (CFT). In the CFT, we place the valence ground and excited states of each atom at each position of the chemical formula of the molecule and let them interact using their free valences to form the ground and excited states of the molecule. The principle there is the variational principle so that the ground and excited states obtained satisfy the orthogonality and Hamiltonian-orthogonality relations. Then, we formulate the exact FC theory starting from the initial functions produced by the CFT. This FC theory is referred to as free-complement chemical- formula theory (FC-CFT), which is expected to describe efficiently the solution of the SE by the above reason. The FC-CFT wave function is modified from that of CFT. Since this modification is done by the exact SE, its analysis may give some insights to chemists that assist their chemistry. Thus, this theory would be not only exact but also conceptually useful. Furthermore, the intermediate theory between CFT and FC-CFT would also be useful. There, we use only integratable functions and apply the variational principle so that we refer to this theory as FC-CFT-variational (FC-CFT-V). It is an advanced theory of CFT. Since the variational method is straightforward and powerful, we can do extensive chemical studies in a reasonable accuracy. After finishing such studies, if we still need an exact level of solutions, we add the remaining functions of the FC-CFT and perform the exact calculations. Furthermore, when we deal with large and even giant molecules, the inter-exchange (iExg) theory for the antisymmetry rule introduced previously leads to a large simplification. There, the inter-exchanges between distant electron pairs fade away so that only Coulombic interactions survive. Further in giant systems, even an electrostatic description becomes possible. Then, the FC-CFT for exactly solving the SE would behave essentially to order N for large and giant molecular systems, though the pre-factor should be very large and must be minimized. [ABSTRACT FROM AUTHOR]

The off-center charge model of ions is a relatively simple model for introducing asymmetry in Coulomb interaction while retaining the simplicity and convenience of the spherical hard core geometry. A Monte Carlo simulation analysis of the planar electric double layer formed by this ionic model for 1+:1− valence systems [S. Lamperski et al., Langmuir 33, 11554–11560 (2017)] is extended to include solutions of multivalent (2+, 3+) hard spherical cations and single valence (1−) hard spherical anions near a uniformly charged, planar electrode. The solvent is modelled as a uniform dielectric continuum with a dielectric constant equal to that of the pure solvent, viz., the primitive model. Results are reported for the ion density, the cation charge profile, and the electrostatic potential profile at 1 mol/dm3 salt concentration. Additionally, the double layer potential drop, that is, the electrode potential, and the integral and the differential capacitances are computed as functions of the electrode surface charge density. The latter two quantities show an expected asymmetry as long as the cation valence is not too great and the charge of the off-center ion cannot approach too close to the electrode surface. It is unusual that the integral and differential capacitances are negative for high valence cations and a negatively charged electrode when the off-center charge is large and can be very near the surface of the electrode. The corresponding electrode potential versus surface charge density curve becomes non-monotonic and shows a change of slope, and thus the resultant integral and differential capacitances can become negative. This nonphysical result is the result of an incipient singularity when a large positive charge is too near a negatively charged electrode. Overall, the off-center charge model suggests a useful recipe to model electrical asymmetry within the broader context of the primitive model provided that the off-center charge is not too near the surface of the electrode. [ABSTRACT FROM AUTHOR]

Atmospheric pressure plasma jet arrays can expand the treatment dimension of a single jet to large scales effectively, and the arrays with a good downstream uniformity have a great potential for applications in the materials surface treatment and biomedicine. In this paper, a linear-field jet array with a ring-ring electrode structure in Ar is excited by alternating current (AC) and nanosecond (ns) pulse voltage, and the characteristics and downstream uniformity of the array and their dependence on the applied voltage and gas flow rate are investigated and compared through optical, electrical, and Schlieren diagnosis. The electrical and hydrodynamic interactions between the jets in the array are analyzed and discussed. The results show that the ns pulse excited jet arrays can generate relatively large-scale plasma with better uniformity, longer plumes, and higher intensity active species with a higher energy efficiency than the AC excited ones. No visible deviation of the plume and gas flow trajectories in the light emission and Schlieren images is observed for the ns pulse excited arrays. On the other hand, deviation of plume trajectories is shown to depend on the applied voltage and the gas flow rate for the AC excited arrays. The shorter duration of the interaction of the ns pulse excited jet arrays compared with that of the AC excited jet arrays results in the weaker effects of the Coulomb repellence force and the gas heating, which helps to maintain the uniformity of jet arrays. The reported results can help to design controllable and scalable plasma jet arrays in the economic Ar with good uniformity and higher energy efficiency for material surface and biomedical treatments. [ABSTRACT FROM AUTHOR]

We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E. Bates and T. Shiozaki, J. Chem. Phys. 142, 044112 (2015)]. Our algorithm is based on the second-order orbital update scheme with an iterative augmented Hessian procedure, in which the density-fitted orbital Hessian is directly contracted to the trial vectors. Using this scheme, each microiteration is made less time consuming than one Dirac–Hartree–Fock iteration, and macroiterations converge quadratically. In addition, we show that the CASSCF calculations with the Gaunt and full Breit interactions can be efficiently performed by means of approximate orbital Hessians computed with the Dirac–Coulomb Hamiltonian. It is demonstrated that our algorithm can also be applied to systems under an external magnetic field, for which all of the molecular integrals are computed using gauge-including atomic orbitals. [ABSTRACT FROM AUTHOR]

When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode’s morphology. In particular, ions of the same charge can approach at close contact, leading to the formation of a superionic state. The impact of an electrified surface placed between two liquid phases is much less understood. Here we simulate a full supercapacitor made of the 1-butyl-3-methylimidazolium hexafluorophosphate and nanoporous graphene electrodes, with varying distances between the graphene sheets. The electrodes are held at constant potential by allowing the carbon charges to fluctuate. Under strong confinement conditions, we show that ions of the same charge tend to adsorb in front of each other across the graphene plane. These correlations are allowed by the formation of a highly localized image charge on the carbon atoms between the ions. They are suppressed in larger pores, when the liquid adopts a bilayer structure between the graphene sheets. These effects are qualitatively similar to the recent templating effects which have been reported during the growth of nanocrystals on a graphene substrate. [ABSTRACT FROM AUTHOR]

We obtained the approximate two-dimensional bound states solutions of a Klein–Gordon particle moving in a quantum mechanical solvable potential under the influence of the external magnetic and Aharonov–Bohm flux fields. We utilized the supersymmetric WKB approach to obtain both the energy levels and normalized wave function in closed form. The proposed potential reduces to the screened Kratzer, Kratzer, Yukawa and Coulomb potential functions as special cases and admits the corresponding energy eigenvalues in both relativistic and non-relativistic regimes. When the external magnetic and Aharonov–Bohm flux fields were turned off, the relativistic, non-relativistic energies and ground state probability density overlap for the magnetic quantum numbers ( m = - 1 , 1 ). The presence of the fields removes the degeneracy and shifts the energy levels of the Klein–Gordon particle. However, we found that the magnetic field strength has no effects on the maximum non-relativistic energy. Generally, the results are consistent with the works in existing literature where the authors utilized different forms of potential energy functions. [ABSTRACT FROM AUTHOR]

The paper considers a function introduced by the authors, which depends on one complex variable, two real variables, and one more argument, which defines a trivial or proper subgroup of a three-dimensional proper Lorentz group, which, therefore, is a real number or a pair of real numbers. In this case, the first three arguments define representation spaces and basis functions in these spaces. It is shown that its particular values can be expressed via the Coulomb wave functions or Appell's hypergeometric function . The resulting formula for the transformation of the function is used to derive a continual addition theorem for this function and calculate the one-dimensional Fourier–Mellin-type integral transforms of the product of two Coulomb functions; its result is expressed via the function . [ABSTRACT FROM AUTHOR]

The theory of one-photon ionization and two-photon above-threshold ionization is formulated for applications to heavy atoms in attosecond science by using Dirac–Fock formalism. A direct comparison of Wigner–Smith–Eisenbud delays for photoionization is made with delays from the Reconstruction of Attosecond Beating By Interference of Two-photon Transitions (RABBIT) method. Photoionization by an attosecond pulse train, consisting of monochromatic fields in the extreme ultraviolet range, is computed with many-body effects at the level of the relativistic random phase approximation (RRPA). Subsequent absorption and emission processes of infrared laser photons in RABBIT are evaluated by using static ionic potentials as well as asymptotic properties of relativistic Coulomb functions. As expected, light elements, such as argon, show negligible relativistic effects, whereas heavier elements, such a krypton and xenon, exhibit delays that depend on the fine-structure of the ionic target. The relativistic effects are notably close to ionization thresholds and Cooper minima with differences in fine-structure delays predicted to be as large as tens of attoseconds. The separability of relativistic RABBIT delays into a Wigner–Smith–Eisenbud delay and a universal continuum–continuum delay is studied with reasonable separability found for photoelectrons emitted along the laser polarization axis in agreement with prior non-relativistic results. [ABSTRACT FROM AUTHOR]

The paper considers a function introduced by the authors, which depends on one complex variable, two real variables, and one more argument, which defines a trivial or proper subgroup of a three-dimensional proper Lorentz group, which, therefore, is a real number or a pair of real numbers. In this case, the first three arguments define representation spaces and basis functions in these spaces. It is shown that its particular values can be expressed via the Coulomb wave functions or Appell's hypergeometric function . The resulting formula for the transformation of the function is used to derive a continual addition theorem for this function and calculate the one-dimensional Fourier–Mellin-type integral transforms of the product of two Coulomb functions; its result is expressed via the function . [ABSTRACT FROM AUTHOR]