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We show that ultradilute quantum liquids can be formed with ultracold bosonic dipolar atoms in a bilayer geometry. Contrary to previous realizations of ultradilute liquids, there is no need for stabilizing the system with an additional repulsive short-range potential. The advantage of the proposed system is that dipolar interactions on their own are sufficient for creation of a self-bound state and no additional short-range potential is needed for the stabilization. We perform quantum Monte Carlo simulations and find a rich ground-state phase diagram that contains quantum phase transitions between liquid, solid, atomic gas, and molecular gas phases. The stabilization mechanism of the liquid phase is consistent with the microscopic scenario in which the effective dimer-dimer attraction is balanced by an effective three-dimer repulsion. The equilibrium density of the liquid, which is extremely small, can be controlled by the interlayer distance. From the equation of state, we extract the spinodal density, below which the homogeneous system breaks into droplets. Our results offer a new example of a two-dimensional interacting dipolar liquid in a clean and highly controllable setup., 7 pages, 5 figures; Supplemental Materials included

A universal relationship between scaled size and scaled energy is explored in five-body self-bound quantum systems. The ground-state binding energy and structure properties are obtained by means of the diffusion Monte Carlo method. We use pure estimators to eliminate any residual bias in the estimation of the cluster size. Strengthening the inter-particle interaction, we extend the exploration from the halo region to classical systems. Universal scaled size-scaled energy line, which does not depend on the short-range potential details and binding strength, is found for homogeneous pentamers with interaction potentials decaying at long range predominantly as $r^{-6}$. For mixed pentamers, we discuss under which conditions the universal line can approximately describe the size-energy ratio. Our data is compatible with generalized Tjon lines, which assume a linear dependence between the binding energy of the pentamers and the one of tetramers, when both are divided by the trimer energies., This version of the article has been accepted for publication, after peer review but is not the Version of Record and does not reflect post-acceptance improvements, or any corrections. The Version of Record is available online at: https://dx.doi.org/10.1038/s41598-022-13630-2

We present an analytical method to estimate the condensate fraction $n_0/n$ in strongly correlated systems for which the zero-temperature static structure factor $S({\bf p})$ is known. The advantage of the proposed method is that it allows one to predict the long-range behavior of the one-body density matrix (i) in macroscopic and mesoscopic systems, (ii) in three- and two-dimensional geometry, (iii) at zero and low finite temperature, and (iv) in weakly and strongly correlated regimes. Our method is tested against exact values obtained with various quantum Monte Carlo methods in a number of strongly correlated systems showing an excellent agreement. The proposed technique is also useful in numerical simulations as it allows one to extrapolate the condensate fraction to the thermodynamic limit for particle numbers as small as tens to hundreds. Our method is especially valuable for extracting the condensate fraction from the experimentally measured static structure factor $S({\bf p})$, thus providing a new simple alternative technique for the estimation of $n_0/n$. We analyze available experimental data for $S({\bf p})$ of superfluid helium and find an excellent agreement with the experimental value of $n_0/n$., Comment: 11 pages, 10 figures, published version

Some discrepancies between experimental results on quantum droplets made of a mixture of $^{39}\mathrm{K}$ atoms in different hyperfine states and their analysis within extended Gross-Pitaevskii theory (which incorporates beyond mean-field corrections) have been recently solved by introducing finite-range effects into the theory. Here we study the influence of these effects on the monopole and quadrupole excitation spectrum of extremely dilute quantum droplets using a density functional built from first-principles quantum Monte Carlo calculations, which can be easily introduced in the existing Gross-Pitaevskii numerical solvers. Our results show differences of up to $20%$ with those obtained within the extended Gross-Pitaevskii theory, likely providing another way to observe finite-range effects in mixed quantum droplets by measuring their lowest excitation frequencies.

We revisited the phase diagram of the second layer of $^{4}\mathrm{He}$ on top of graphite using quantum Monte Carlo methods. Our aim was to explore the existence of the novel phases suggested recently in experimental works, and determine their properties and stability limits. We found evidence of a superfluid quantum phase with hexatic correlations, induced by the corrugation of the first Helium layer, and a quasi-two-dimensional supersolid corresponding to a $7/12$ registered phase. The $4/7$ commensurate solid was found to be unstable, while the triangular incommensurate crystals, stable at large densities, were normal.

Ground state properties of a fermionic Coulomb gas are calculated using the fixed-node diffusion Monte Carlo method. The validity of the composite boson description is tested for different densities. We extract the exciton-exciton $s$-wave scattering length by solving the four-body problem in a harmonic trap and mapping the energy to that of two trapped bosons. The equation of state is consistent with the Bogoliubov theory for composite bosons interacting with the obtained $s$-wave scattering length. The perturbative expansion at low density has contributions physically coming from (a) exciton binding energy, (b) mean-field Gross-Pitaevskii interaction between excitons, (c) quantum depletion of the excitonic condensate (Lee-Huang-Yang terms for composite bosons). In addition, for low densities we find a good agreement with the Bogoliubov bosonic theory for the condensate fraction of excitons. The equation of state in the opposite limit of large density is found to be well described by the perturbative theory including (a) mixture of two ideal Fermi gases (b) exchange energy. We find that for low densities both energetic and coherent properties are correctly described by the picture of composite bosons (excitons)., 12 pages, 4 figures

In the first experimental realization of dilute Bose–Bose liquid drops using two hyperfine states of 39K some discrepancies between theory and experiment were observed. The standard analysis of the data using the Lee–Huang–Yang beyond mean-field theory predicted critical numbers which were significantly off the experimental measurements. Also, the radial size of the drops in the experiment proved to be larger than expected from this theory. Using a new functional, which is based on quantum Monte Carlo results of the bulk phase incorporating finite-range effects, we can explain the origin of the discrepancies in the critical number. This result proves the necessity of including finite-range corrections to deal with the observed properties in this setup. The controversy on the radial size is reasoned in terms of the departure from the optimal concentration ratio between the two species of the mixture.

We study thermal properties of a trapped Bose-Bose mixture in a dilute regime using quantum Monte Carlo methods. Our main aim is to investigate the dependence of the superfluid density and the condensate fraction on temperature, for the mixed and separated phases. To this end, we use the diffusion Monte Carlo method, in the zero-temperature limit, and the path-integral Monte Carlo method for finite temperatures. The results obtained are compared with solutions of the coupled Gross-Pitaevskii equations for the mixture at zero temperature. We notice the existence of an anisotropic superfluid density in some phase-separated mixtures. Our results also show that the temperature evolution of the superfluid density and condensate fraction is slightly different, showing noteworthy situations where the superfluid fraction is smaller than the condensate fraction., Comment: accepted for publication in Phys. Rev. A

Dipolar quantum droplets are exotic quantum objects that are self-bound due to the subtle balance of attraction, repulsion, and quantum correlations. Here we present a systematic study of the critical atom number of these self-bound droplets, comparing the experimental results with extended mean-field Gross-Pitaevskii equation and quantum Monte Carlo simulations of the dilute system. The respective theoretical predictions differ, questioning the validity of the current theoretical state-of-the-art description of quantum droplets within the extended Gross-Pitaevskii equation framework and indicating that correlations in the system are significant. Furthermore, we show that our system can serve as a sensitive testing ground for many-body theories in the near future.

We have carried out a study of the momentum distribution and of the spectrum of elementary excitations of liquid $$^4$$ He across the normal–superfluid transition temperature, using the path integral Monte Carlo method. Our results for the momentum distribution in the superfluid regime show that a kink is present in the range of momenta corresponding to the roton excitation. This effect disappears when crossing the transition temperature to the normal fluid, in a behavior currently unexplained by theory.

We have studied dilute Bose-Bose mixtures of atoms with attractive interspecies and repulsive intraspecies interactions using quantum Monte Carlo methods at $T=0$. Using a number of models for interactions, we determine the range of validity of the universal equation of state of the symmetric liquid mixture as a function of two parameters: the $s$-wave scattering length and the effective range of the interaction potential. It is shown that the Lee-Huang-Yang correction is sufficient only for extremely dilute liquids with the additional restriction that the range of the potential is small enough. Based on the quantum Monte Carlo equation of state we develop a new density functional which goes beyond the Lee-Huang-Yang term and use it together with local density approximation to determine density profiles of realistic self-bound drops., "A related code, authored by Viktor Cikojevic, can be found at https://github.com/viktorcikojevic/Square-well-range-R-a12-reff-/tree/master"

Universal relationship of scaled size and scaled energy, which was previously established for two- and three-body systems in their ground state, is examined for four-body systems, using Quantum Monte Carlo simulations. We study in detail the halo region, in which systems are extremely weakly bound. Strengthening the interparticle interaction we extend the exploration all the way to classical systems. Universal size-energy law is found for homogeneous tetramers in the case of interaction potentials decaying predominantly as r−6. In the case of mixed tetramers, we also show under which conditions the universal line can approximately describe the size-energy ratio. The universal law can be used to extract ground-state energy from experimentally measurable structural characteristics, as well as for evaluation of theoretical interaction models.

We study a harmonically confined Bose-Bose mixture using quantum Monte Carlo methods. Our results for the density profiles are systematically compared with mean-field predictions derived through the Gross-Pitaevskii equation in the same conditions. The phase space as a function of the interaction strengths and the relation between masses is quite rich. The miscibility criterion for the homogeneous system applies rather well to the system, with some discrepancies close to the critical line for separation. We observe significant differences between the mean-field results and the Monte Carlo ones, that magnify when the asymmetry between masses increases. In the analyzed interaction regime, we observe universality of our results which extend beyond the applicability regime for the Gross-Pitaevskii equation., Comment: 9 pages

Using quantum Monte Carlo methods we have studied dilute Bose-Bose mixtures with attractive interspecies interaction in the limit of zero temperature. The calculations are exact within some statistical noise and thus go beyond previous perturbative estimations. By tuning the intensity of the attraction, we observe the evolution of an $N$-particle system from a gas to a self-bound liquid drop. This observation agrees with recent experimental findings and allows for the study of an ultradilute liquid never observed before in Nature., 5 pages, 5 figures

A quantum Monte Carlo approach, considering all the corrugation effects, was used to calculate the complete phase diagram of the second $^3$He layer adsorbed on graphite. We found that a first-layer triangular solid was in equilibrium with a gas in the second layer. At a surface density $0.166 \pm 0.001$ \AA$^{-2}$, this fluid changes into two first-layer registered phases: 4/7 and 7/12 solids. The 7/12 arrangement transforms into an incommensurate triangular structure of $\rho = 0.189 \pm 0.001$ \AA$^{-2}$ upon further helium loading. A recently proposed hexatic phase was found to be unstable with respect to those commensurate solids., Comment: 5 pages

Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and metallic (Li) crystals can be explained only in terms of quantum nuclear effects (QNE). A detailed comprehension of the nature of quantum solids is critical for achieving progress in a number of fundamental and applied scientific fields such as planetary sciences, hydrogen storage, nuclear energy, quantum computing, and nanoelectronics. This review describes the current physical understanding of quantum crystals formed by atoms and small molecules, as well as the wide palette of simulation techniques that are used to investigate them. Relevant aspects in these materials such as phase transformations, structural properties, elasticity, crystalline defects, and the effects of reduced dimensionality are discussed thoroughly. An introduction to quantum Monte Carlo techniques, which in the present context are the simulation methods of choice, and other quantum simulation approaches (e.g., path-integral molecular dynamics and quantum thermal baths) is provided. The overarching objective of this article is twofold: first, to clarify in which crystals and physical situations the disregard of QNE may incur in important bias and erroneous interpretations. And second, to promote the study and appreciation of QNE, a topic that traditionally has been treated in the context of condensed matter physics, within the broad and interdisciplinary areas of materials science.

We report a diffusion Monte Carlo study of A 4He2 and A 4He 3He trimers’ structural properties, were A is one of the alkali atoms 6, 7Li, 23Na, 39K, 85Rb or 133Cs. Some of them are in a pure halo state, characterized by large spatial extent and universality, while some are close to the halo limit. The theoretical analysis of these trimers enables insight on how structural properties of weakly bound systems change when approaching the halo edge. For that purpose, two-variable distributions of inter-particle separations and angles were calculated. Extreme spatial extensions of some trimers with 3He confirm their halo nature. Although all the considered systems are floppy, trimers with all bound dimer subsystems are less spread and have significantly lower percentage of quasi-linear configurations than those which have at least one unbound dimer subsystem.

Weakly bound triatomic molecules consisting of two helium atoms and one alkali metal atom are studied by means of the diffusion Monte Carlo method. We determined the stability of 4He2-A, 4He-3He-A, and 3He2-A, where A is one of the alkali atoms Li, Na, K, Rb, or Cs. Some of the trimers with 3He are predicted to be self-bound for the first time, but this is observed to be dependent on the He–A interaction potential model. In addition to the ground-state energy of the trimers, we determined their density, radial, and angular distributions. Many of them are spatially very extended, which qualifies them as quantum halo states.

We study the ground state of a bilayer system of dipolar bosons with dipoles oriented by an external field perpendicularly to the two parallel planes. By decreasing the interlayer distance, for a fixed value of the strength of the dipolar interaction, the system undergoes a quantum phase transition from an atomic to a pair superfluid. We investigate the excitation spectrum across this transition by using microscopic approaches. Quantum Monte Carlo methods are employed to obtain the static structure factors and intermediate scattering functions in imaginary time. The dynamic response is calculated using both the correlated basis functions (CBF) method and the approximate inversion of the Laplace transform of the quantum Monte Carlo imaginary time data. In the atomic phase, both density and spin excitations are gapless. However, in the pair-superfluid phase a gap opens in the excitation energy of the spin mode. For small separation between layers, the minimal spin excitation energy equals the binding energy of a dimer and is twice the gap value., Comment: 8 pages, 5 figures

Recent heat-capacity experiments show quite unambiguously the existence of a liquid $^{3}\mathrm{He}$ phase adsorbed on graphite. This liquid is stable at an extremely low density, possibly one of the lowest found in nature. Previous theoretical calculations of the same system, and in strictly two dimensions, agree with the result that this liquid phase is not stable and the system is in the gas phase. We calculated the phase diagram of normal $^{3}\mathrm{He}$ adsorbed on graphite at $T=0$ using quantum Monte Carlo methods. Considering a fully corrugated substrate, we observe that at densities lower than $0.006\text{ }\text{ }{\AA{}}^{\ensuremath{-}2}$ the system is a very dilute gas that, at that density, is in equilibrium with a liquid of density $0.014\text{ }\text{ }{\AA{}}^{\ensuremath{-}2}$. Our prediction matches very well the recent experimental findings on the same system. On the contrary, when a flat substrate is considered, no gas-liquid coexistence is found, in agreement with previous calculations. We also report results on the different solid structures, and on the corresponding phase transitions that appear at higher densities.

The ground-state properties of spin polarized hydrogen H↓ in two dimensions (2D) are obtained by means of diffusion Monte Carlo calculations. Using the most accurate to date ab initio H↓–H↓ interatomic potential we have studied hydrogen gas phase, from the very dilute regime until densities above its freezing point. For very low densities, the equation of state of the gas can be described in terms of the gas parameter na2, where a is the s-wave scattering length in 2D. The solid phase in 2D has also been studied up to high pressures and the gas-solid phase transition determined using the double-tangent Maxwell construction.

The ground-state properties of spin-polarized deuterium with only one occupied nuclear spin state (D↓1) at zero temperature are studied by means of the variational Monte Carlo (VMC) method. Influence of the backflow correlations on the ground-state energy of this Fermi system under investigation is also explored. The calculations have been performed using several interatomic potentials and the quantum phase of the D↓1 system is discussed. Our results are compared with other previously reported variational results.

Extensive neutron scattering data on liquid helium 4 are available, and have been analyzed to give a number of physical quantities, e.g. static structure factor S(q), excitation energy, and roton linewidth. X-rays also give access to S(q) .H ow- ever, a comprehensive comparison between experimental data and theoretical results, including their dependence on pressure, is still lacking. The static response function χ(q) has been particularly overlooked, despite its fundamental role in theories of inhomogeneous helium. We present here a critical review about the strength of the main peaks of S(q) and χ(q). We include in the comparison the analysis of unpub- lished neutron data and new Monte-Carlo calculations of χ(q). We find a significant discrepancy between experiments, and suggest corrections which account for some of the differences. We give recommendations for the best values to use for S(q) and χ(q).

Over the years many He-He interaction potentials have been developed, some very sophisticated, including various corrections beyond Born-Oppenheimer approximation. Most of them were used to predict properties of helium dimers and trimers, examples of exotic quantum states, whose experimental study proved to be very challenging. Recently, detailed structural properties of helium trimers were measured for the first time, allowing a comparison with theoretical predictions and possibly enabling the evaluation of different interaction potentials. The comparisons already made included adjusting the maxima of both theoretical and experimental correlation functions to one, so the overall agreement between theory and experiment appeared satisfactory. However, no attempt was made to evaluate the quality of the interaction potentials used in the calculations. In this work, we calculate the experimentally measured correlation functions using both new and old potentials, compare them with experimental data and rank the potentials. We use diffusion Monte Carlo simulations at $T=0\ \mathrm{K}$, which give within statistical noise exact results of the ground state properties. All models predict both trimers $^4\mathrm{He}_{3}$ and $^4\mathrm{He}_2{}^3\mathrm{He}$ to be in a quantum halo state., Comment: 21 pages, 7 figures, 4 tables

By doing quantum Monte Carlo ab initio simulations we show that dipolar excitons, which are now under experimental study, actually are strongly correlated systems. Strong correlations manifest in significant deviations of excitation spectra from the Bogoliubov one, large Bose condensate depletion, short-range order in the pair correlation function, and peak(s) in the structure factor.

We present recent results from a diffusion Monte Carlo study of small 3 He drops in the limit of zero temperature. Using the same methodology than in previous calculations carried out for bulk 3 He , we have obtained accurate results for their energy and structure properties. A relevant concern of this analysis has been the determination of the stability threshold for self binding. Our results show that the smallest self-bound drop is formed by N = 30 atoms, with preferred orbitals for open shells corresponding to maximum value of the spin. The quality of the upper bound energies provided by the fixed node approximation is analyzed by performing released-node estimations for short released times. Possible improvements of the nodal surface by including BCS-like correlation functions are also discussed.

We report the quantum phase diagram of a one-dimensional Coulomb wire obtained using the path integral Monte Carlo (PIMC) method. The exact knowledge of the nodal points of this system permits us to find the energy in an exact way, solving the sign problem which spoils fermionic calculations in higher dimensions. The results obtained allow for the determination of the stability domain, in terms of density and temperature, of the one-dimensional Wigner crystal. At low temperatures, the quantum wire reaches the quantum-degenerate regime, which is also described by the diffusion Monte Carlo method. Increasing the temperature the system transforms to a classical Boltzmann gas which we simulate using classical Monte Carlo. At large enough density, we identify a one-dimensional ideal Fermi gas which remains quantum up to higher temperatures than in two- and three-dimensional electron gases. The obtained phase diagram as well as the energetic and structural properties of this system are relevant to experiments with electrons in quantum wires and to Coulomb ions in one-dimensional confinement., Comment: 5 pages, 4 figures

We present a diffusion Monte Carlo simulation of metastable superfluid 4 He at zero temperature and pressures beyond freezing (~ 25 bar) up to 275 bar. The equation of state of liquid 4 He is extended to the overpressurized regime, where the pressure dependence of the static structure factor and the condensate fraction is obtained. Along this large pressure range, excited-state energy corresponding to the roton has been determined using the release-node technique. Our results show that both the roton energies and the condensate fraction decrease with increasing pressure but do not become zero. We compare our calculations to recent experimental data in overpressurized regime.

We present a variational Monte Carlo calculation of a small 3He cluster within the Jastrow-Feenberg-Slater wave function approach. The trial wave function incorporates, in a progressive way, higher order correlations to elucidate at a quantitative level the relevance and possible interference of the different correlation mechanisms. As proved previously in bulk, the present results show the importance of backflow correlations to achieve a realistic description of this Fermi system. On the other hand, the introduction of three-body dynamical correlations also improves the ground-state energy, reducing appreciably the difference between this variational approach and more exact results obtained using the diffusion Monte Carlo method.

A quantum Monte Carlo study at zero temperature of twodimensional H2 on top of a solid Rb surface is presented. The lattice constituted by the alkali atoms frustrates the formation of solid H2, which is the natural phase of pure two-dimensional H2. Therefore, H2 with the Rb atoms acting like fixed impurities remains in a liquid phase even at zero temperature. We present resugts for the H2 equation of state, structural properties, superfluid density and condensate fraction for a fixed Rb lattice.

We present the results of a diffusion Monte Carlo calculation on the groundstate energy of 4He adsorbed in the interstitial channels of a bundle of (10, 10) nanotubes. The one-dimensionality of that system is analyzed by comparing the bundle results with the equation of state of purely 1D 4He. In spite of the narrowness of the intersites, significant differences in both the binding energy and the equilibrium density of the two systems appear. Moreover, additional attraction provided by neighboring interchannels filled with helium modifies in a sizeable amount the equation of state of a single intersite.

The ground-state properties of one-dimensional 3He are studied using quantum Monte Carlo methods. The equation of state is calculated in a wide range of physically relevant densities and is well reproduced by a power-series fit. The Luttinger liquid theory is found to describe the long-range properties of the correlation function. The density dependence of the Luttinger parameter is explicitly found and interestingly it shows a non-monotonic behavior. Depending on the density, the static structure factor can be a smooth function of the momentum or might contain a peak of a finite or infinite height. Although no phase transitions are present in the system, we identify a number of physically different regimes, including an ideal Fermi gas, a "Bose-gas", a "super-Tonks-Girardeau" regime, and a "quasi-crystal"., 4 figures, published version

We consider the ground state of a bilayer system of dipolar bosons, where dipoles are oriented by an external field in the direction perpendicular to the parallel planes. Quantum Monte Carlo methods are used to calculate the ground-state energy, the one-body and two-body density matrix, and the superfluid response as a function of the separation between layers. We find that by decreasing the interlayer distance for fixed value of the strength of the dipolar interaction, the system undergoes a quantum phase transition from a single-particle to a pair superfluid. The single-particle superfluid is characterized by a finite value of both the atomic condensate and the super-counterfluid density. The pair superfluid phase is found to be stable against formation of many-body cluster states and features a gap in the spectrum of elementary excitations., Comment: 4 figures

The application of the diffusion Monte Carlo method to a strongly interacting Fermi system as normal liquid 3He is explored. We show that the fixed-node method together with the released-node technique and a systematic method to analytically improve the nodal surface constitute an efficient strategy to improve the calculation up to a desired accuracy. This methodology shows unambiguously that backflow correlations are enough to generate an equation of state of liquid 3He in excellent agreement with experimental data from equilibrium up to freezing.

Ground state of weakly bound dimers and trimers with a radius extending well into the classically forbidden region is explored, with the goal to test the predicted universality of quantum halo states. The focus of the study are molecules consisting of T$\downarrow$, D$\downarrow$, $^3$He, $^4$He and alkali atoms, where interaction between particles is much better known than in the case of nuclei, which are traditional examples of quantum halos. The study of realistic systems is supplemented by model calculations in order to analyze how low-energy properties depend on the interaction potential. The use of variational and diffusion Monte Carlo methods enabled very precise calculation of both size and binding energy of the trimers. In the quantum halo regime, and for large values of scaled binding energies, all clusters follow almost the same universal line. As the scaled binding energy decreases, Borromean states separate from tango trimers., Comment: 5 pages, 3 figures, accepted for publication in Phys. Rev. Lett

The experimental realization of a thin layer of spin-polarized hydrogen adsorbed on top of the surface of superfluid 4He provides one of the best examples of a stable nearly two-dimensional quantum Bose gas. We report a theoretical study of this system using quantum Monte Carlo methods in the limit of zero temperature. Using the full Hamiltonian of the system, composed of a superfluid 4He slab and the adsorbed hydrogen layer, we calculate the main properties of its ground state using accurate models for the pair interatomic potentials. Comparing the results for the layer with the ones obtained for a strictly two-dimensional (2D) setup, we analyze the departure from the 2D character when the density increases. Only when the coverage is rather small the use of a purely 2D model is justified. The condensate fraction of the layer is significantly larger than in 2D at the same surface density, being as large as $60\%$ at the largest coverage studied., 6 pages, to appear in J. Chem. Phys

We present a diffusion Monte Carlo study of a single vortex in two-dimensional superfluid liquid {sup 4}He within the fixed-node approximation. We use both the Feynman phase and an improved phase which includes backflow correlations to model the nodal surface of the vortex wave function. Results for the particle density, core radius, and excitation energies are presented. {copyright} {ital 1996 The American Physical Society.}

A Monte Carlo algorithm for computing quantum-mechanical expectation values of coordinate operators in many-body problems is presented. The algorithm, which relies on the forward walking method, fits naturally in a Green's function Monte Carlo calculation, i.e., it does not require side walks or a bilinear sampling method. Our method evidences stability regions large enough to accurately sample unbiased pure expectation values. The proposed algorithm yields accurate results when it is applied to test problems such as the hydrogen atom and the hydrogen molecule. An excellent description of several properties of a fully many-body problem such as liquid $^{4}\mathrm{He}$ at zero temperature is achieved.

We present a quantum Monte Carlo study of two-dimensional dipolar Bose gases in the limit of zero temperature. The analysis is mainly focused on the anisotropy effects induced in the homogeneous gas when the polarization angle with respect to the plane is changed. We restrict our study to the regime where the dipolar interaction is strictly repulsive, although the strength of the pair repulsion depends on the vector interparticle distance. Our results show that the effect of the anisotropy in the energy per particle scales with the gas parameter at low densities as expected, and that this scaling is preserved for all polarization angles even at the largest densities considered here. We also evaluate the excitation spectrum of the dipolar Bose gas in the context of the Feynman approximation and compare the results obtained with the Bogoliubov ones. As expected, we find that these two approximations agree at very low densities, while they start to deviate from each other as the density increases. For the largest densities studied, we observe a significant influence of the anisotropy of the dipole-dipole interaction in the excitation spectrum., 6 pages, 6 figures

A quadratic diffusion Monte Carlo method has been used to obtain the equation of state of liquid $^{4}\mathrm{He}$ including the negative pressure region down to the spinodal point. The atomic interaction used is a revised version of the Aziz potential, which reproduces quite accurately the features of the experimental equation of state. The spinodal pressure has been calculated and the behavior of the sound velocity around the spinodal density has been analyzed.

The coexistence between the hcp and bcc phases of solid 4He at fixed pressure, and at three different temperatures, is studied by means of the path integral Monte Carlo method. Microscopic results for the main energetic and structure properties of the two phases are reported. The differences between hcp and bcc 4He are shown to be small with the obvious exception of the static structure factor. When crossing the phase transition line, the most significant changes are observed in the kinetic energy per particle and in the Lindemann ratio, both pointing to a less correlated quantum solid in the bcc side. No off-diagonal long-range order is observed in the the hcp and bcc perfect lattices., 10 pages, 5 figures, accepted for publication in "Molecular Physics"

Using quantum Monte Carlo we have studied the superfluid density of the first layer of He4 and H2 adsorbed on graphene and graphite. Our main focus has been on the equilibrium ground state of the system, which corresponds to a registered 3¿×3¿ phase. The perfect solid phase of H2 shows no superfluid signal, whereas He4 has a finite but small superfluid fraction (0.67%). The introduction of vacancies in the crystal makes the superfluidity increase, showing values as large as 14% in He4 without destroying the spatial solid order., Universidad Pablo de Olavide. Departamento de Sistemas Físicos, Químicos y Naturales, Versión del editor

We report a quantum Monte Carlo calculation of the phase diagram of bosons interacting with a repulsive inverse sixth power pair potential, a model for assemblies of Rydberg atoms in the local van der Waals blockade regime. The model can be parametrized in terms of just two parameters, the reduced density and temperature. Solidification happens to the fcc phase. At zero temperature the transition density is found with the diffusion Monte Carlo method at density $\rho = 3.9 (\hbar^2/m C_6)^{3/4} $, where $C_6$ is the strength of the interaction. The solidification curve at non-zero temperature is studied with the path integral Monte Carlo approach and is compared with transitions in corresponding harmonic and classical crystals. Relaxation mechanisms are considered in relation to present experiments, especially pertaining to hopping of the Rydberg excitation.

We have studied the possible existence of a supersolid phase of a two-dimensional dipolar crystal using quantum Monte Carlo methods at zero temperature. Our results show that the commensurate solid is not a supersolid in the thermodynamic limit. The presence of vacancies or interstitials turns the solid into a supersolid phase even when a tiny fraction of them are present in a macroscopic system. The effective interaction between vacancies is repulsive making a quasiequilibrium dipolar supersolid possible., 5 pages, 4 figures

The feasibility of path integral Monte Carlo ground state calculations with very few beads using a high-order short-time Green's function expansion is discussed. An explicit expression of the evolution operator which provides dramatic enhancements in the quality of ground-state wave-functions is examined. The efficiency of the method makes possible to remove the trial wave function and thus obtain completely model-independent results still with a very small number of beads. If a single iteration of the method is used to improve a given model wave function, the result is invariably a shadow-type wave function, whose precise content is provided by the high-order algorithm employed., Comment: 4 pages

This work expands recent investigations in the field of spin-polarized tritium (T$\downarrow$) clusters . We report the results for the ground state energy and structural properties of large T$\downarrow$ cl usters consisting of up to 320 atoms. All calculations have been performed with variational and diffusi on Monte Carlo methods, using an accurate {\it ab initio} interatomic potential. Our results for $N \le q 40$ are in good agreement with results obtained by other groups. Using a liquid-drop expression for t he energy per particle, we estimate the liquid equilibrium density, which is in good agreement with our recently obtained results for bulk T$\downarrow$. In addition, the calculations of the energy for larg e clusters have allowed for an estimation of the surface tension. From the mean-square radius of the dr op, determined using unbiased estimators, we determine the dependence of the radii on the size of the c luster and extract the unit radius of the T$\downarrow$ liquid., Comment: 8 pages, 5 figures

The equation of state of a weakly interacting two-dimensional Bose gas is studied at zero temperature by means of quantum Monte Carlo methods. Going down to as low densities as $n{a}^{2}\ensuremath{\propto}{10}^{\ensuremath{-}100}$ permits us to obtain agreement on beyond mean-field level between predictions of perturbative methods and direct many-body numerical simulation, thus providing an answer to the fundamental question of the equation of state of a two-dimensional dilute Bose gas in the universal regime (i.e., entirely described by the gas parameter $n{a}^{2}$). We also show that the measure of the frequency of a breathing collective oscillation in a trap at very low densities can be used to test the universal equation of state of a two-dimensional Bose gas.

Ultracold polar molecules, in highly anisotropic traps and interacting via a repulsive dipolar potential, may form one-dimensional chains at high densities. According to classical theory, at low temperatures there exists a critical value of the density at which a second order phase transition from a linear to a zigzag chain occurs. We study the effect of thermal and quantum fluctuations on these self-organized structures using classical and quantum Monte Carlo methods, by means of which we evaluate the pair correlation function and the static structure factor. Depending on the parameters, these functions exhibit properties typical of a crystalline or of a liquid system. We compare the thermal and the quantum results, identifying analogies and differences. Finally, we discuss experimental parameter regimes where the effects of quantum fluctuations on the linear - zigzag transition can be observed., Comment: Submitted to the Special issue on modern applications of trapped ions, J. Phys. B: At. Mol. Opt. Phys