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Using a diffusion Monte Carlo (DMC) technique, we calculated the phase diagram of 3He adsorbed on a first solid layer of a molecular hydrogen isotope (H2,HD and D2) on top of graphite. The results are qualitatively similar in all cases: a two-dimensional gas spanning from the infinite dilution limit to a second-layer helium density of 0.048 +/- 0.004 Ang^{-2}. That gas is in equilibrium with a 7/12 commensurate structure, more stable than any incommensurate triangular solid of similar density. These findings are in reasonably good agreement with available experimental data., Comment: To appear in J. Chem. Phys

We predict that ultracold bosonic dipolar gases, confined within a multilayer geometry, may undergo self-assembling processes, leading to the formation of chain gases and solids. These dipolar chains, with dipoles aligned across different layers, emerge at low densities and resemble phases observed in liquid crystals, such as nematic and smectic phases. We calculate the phase diagram using quantum Monte Carlo methods, introducing a newly devised trial wave function designed for describing the chain gas, where dipoles from different layers form chains without in-plane long-range order. We find gas, solid, and chain phases, along with quantum phase transitions between these states. Specifically, we predict the existence of quantum phase transitions from gaseous to self-ordered phases, as the interlayer distance is decreased. Remarkably, in the self-organized phases, the mean interparticle distance can significantly exceed the characteristic length of the interaction potential, yielding solids and chain gases with densities several orders of magnitude lower than those of conventional quantum solids., Comment: Main text and Supplemental Material: 9 pages, 7 figures. arXiv admin note: text overlap with arXiv:2012.14545

We study the thermal properties of impurities embedded in a repulsive Bose gas under a harmonic trapping potential. In order to obtain exact structural properties in this inhomogeneous many-body system, we resort to the path-integral Monte Carlo method. We find that, at low temperatures, a single impurity is expelled to the edges of the bath cloud if the impurity-boson coupling constant is larger than the boson-boson one. However, when the temperature is increased, but still in the Bose-condensed phase, the impurity occupies the core of the trap and, thus, the system becomes miscible. This thermal-induced miscibility transition is also observed for a finite concentration of impurities in this inhomogeneous system. We find that the transition temperature for miscibility depends on the impurity-boson interaction and we indicate a novel nondestructive method to measure the temperature of a system based on the studied phenomenon., Comment: 7 pages, 7 figures

We explore ultradilute Bose-Bose liquid droplets squeezed by an external harmonic potential in one spatial direction. Our theoretical study is based on a functional that is built using quantum Monte Carlo results of the bulk phase and incorporates finite-range effects. A characteristic feature of these drops is the existence of a critical atom number, that is the minimum number of particles to have a many-body bound state. We report results on the critical atom numbers for different magnetic fields and applying confinement strengths towards a quasi-two-dimensional setup. In the regime where the local density approximation is expected to be valid, we find that the critical atom number decreases linearly with the harmonic oscillator length of the confining potential. With the largest squeezing explored in our work, we predict stable drops at the level of one thousand atoms. Our functional reduces the critical numbers for any confinement and applied magnetic field with respect to the estimations based on the Lee-Huang-Yang model. We observe saturated drops when the number of atoms in the drop is much larger than the critical value, their central density being higher for the quantum Monte Carlo functional than for the Lee-Huang-Yang one., Comment: 7 pages, 6 figures

The influence of attractive boron impurities, embedded on a graphene sheet, on the phase diagrams of $^4$He and H$_2$ adsorbed on top was studied using the diffusion Monte Carlo method. The doping of graphene was made by distributing the boron atoms following the same pattern found in an experimentally synthesized substrate. Our results show that while the different incommensurate solid phases of both adsorbates remain largely unchanged after doping, the liquid/gas equations of state are significanty different from the ones on pristine graphene. Doping graphene produces new translationally invariant stable phases for $^4$He, depending on the concentration of boron impurities, but makes the H$_2$ ground state to remain solid. In addition, several new registered phases appear for both adsorbates., Comment: 8 pages

We report quantum Monte Carlo results of harmonically confined quantum Bose dipoles within a range of interactions covering the evolution from a gas phase to the formation of an array of droplets. Scaling the experimental setup to a computationally accessible domain we characterize that evolution in qualitative agreement with experiments. Our microscopic approach generates ground-state results free from approximations, albeit with some controlled statistical noise. The simultaneous estimation of the static structure factor and the one-body density matrix allows for a better knowledge of the quantum coherence between droplets. Our results show a narrow window of interaction strengths where diagonal and off-diagonal long-range order can coexist. This domain, which is the key signal of a supersolid state, is reduced with respect to the one predicted by the extended Gross-Pitaevskii equation. Differences are probably due to an increase of attraction in our model, observed previously in the calculation of critical atom numbers for single dipolar drops., Comment: 7 pages

Using a diffusion Monte Carlo (DMC) technique, we calculated the phase diagrams of $^4$He and H$_2$ adsorbed on a single (5,5) carbon nanotube, one of the narrowest that can be obtained experimentally. For a single monolayer, when the adsorbate density increases, both species undergo a series of first order solid-solid phase transitions between incommensurate arrangements. Remarkably, the $^4$He lowest-density solid phase shows supersolid behavior in contrast with the normal solid that we found for H$_2$. The nature of the second-layer is also different for both adsorbates. Contrarily to what happens on graphite, the second-layer of $^4$He on that tube is a liquid, at least up to the density corresponding to a third-layer promotion on a flat substrate. However, the second-layer of H$_2$ is a solid that, at its lowest stable density, has a small but observable superfluid fraction.

The phase diagram of a para-H2 monolayer absorbed on a experimentally syntetized amorphous carbon sheet was calculated using a diffusion Monte Carlo technique. We found that the ground state of that system changed drastically from a perfectly flat substrate to a situation in which the carbon atoms were allowed a certain degree of disorder in the $z$ direction. In the first case, at zero pressure we have a glass of density 0.056 $\pm$ 0.003 \AA$^{-2}$ in equilibrium with an incommensurate solid of 0.068 $\pm$ 0.002 \AA$^{-2}$. At the equilibrium density, the glass was found to have a tiny, but non-negligible superfluid faction of less than 1 \% (0.44 $\pm$ 0.05 \%). In the $z$-disordered substrate, we observe a significant enhancement of the superfluid fraction in the glass phase as well as a smaller but not zero value in the incommensurate crystal.

We investigate the magnetic behavior of finite-temperature repulsive two-component Bose mixtures by means of exact path-integral Monte-Carlo simulations. Novel algorithms are implemented for the free energy and the chemical potential of the two components. Results on the magnetic susceptibility suggest that the conditions for phase separation are not modified from the zero temperature case. This contradicts previous predictions based on approximate theories. We also determine the temperature dependence of the chemical potential and the contact parameters for experimentally relevant balanced mixtures., Comment: v2: 19 pages, 10 figures, matches published version; v1: 6 pages, 5 figures plus supplemental material of 8 pages, 5 figures)

We calculated the phase diagram of the second layer of $para$-H$_2$ adsorbed on graphite using quantum Monte Carlo methods. The second layer shows an incommensurate triangular crystal structure. By using a symmetric wave function, that makes possible molecule exchanges, we observed that this nearly two-dimensional crystal shows a finite superfluid density around a total density of 0.1650 \AA$^{-2}$. The superfluid fraction of this supersolid phase was found to be small, 0.41$\pm$0.05 \%, but still experimentally accessible., Comment: 6 pages

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., Comment: 7 pages, 5 figures; Supplemental Materials included

A halo is an intrinsically quantum object defined as a bound state of a spatial size which extends deeply into the classically forbidden region. Previously, halos have been observed in bound states of two and less frequently of three atoms. Here, we propose a realization of halo states containing as many as six atoms. We report the binding energies, pair correlation functions, spatial distributions, and sizes of few-body clusters composed by bosonic dipolar atoms in a bilayer geometry. We find two very distinct halo structures, for large interlayer separation the halo structure is roughly symmetric and we discover an unusual highly anisotropic shape of halo states close to the unbinding threshold. Our results open avenues of using ultracold gases for the experimental realization of halos with the largest number of atoms ever predicted before., Comment: 8 pages, 4 figures

We report on a novel structural Superfluid-Mott Insulator (SF-MI) quantum phase transition for an interacting one-dimensional Bose gas within permeable multi-rod lattices, where the rod lengths are varied from zero to the lattice period length. We use the ab-initio diffusion Monte Carlo method to calculate the static structure factor, the insulation gap, and the Luttinger parameter, which we use to determine if the gas is a superfluid or a Mott insulator. For the Bose gas within a square Kronig-Penney (KP) potential, where barrier and well widths are equal, the SF-MI coexistence curve shows the same qualitative and quantitative behavior as that of a typical optical lattice with equal periodicity but slightly larger height. When we vary the width of the barriers from zero to the length of the potential period, keeping the height of the KP barriers, we observe a new way to induce the SF-MI phase transition. Our results are of significant interest, given the recent progress on the realization of optical lattices with a subwavelength structure that would facilitate their experimental observation., Comment: 6 pages, 4 figures, accepted for publication in Phys. Rev. A

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

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 $^{39}$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 analyze the role played by quantum fluctuations on a Raman Spin-Orbit Coupled system in the stripe phase. We show that beyond mean-field effects stabilize the collapse predicted by mean-field theory and induce the emergence of two phases: a gas and a liquid, which also show spatial periodicity along a privileged direction. We show that the energetically favored phase is determined by the Raman coupling and the spin-dependent scattering lengths. We obtain the ground-state solution of the finite system by solving the extended Gross-Pitaevskii equation and find self-bound, droplet-like solutions that feature internal structure through a striped pattern. We estimate the critical number for binding associated to these droplets and show that their value is experimentally accessible. We report an approximate energy functional in order to ease the evaluation of the Lee-Huang-Yang correction in practical terms., Comment: 10 pages, 6 Figures

We revisited the phase diagram of the second layer of 4He 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.

We study clusters of the type A$_N$B$_M$ with $N\leq M\leq 3$ in a two-dimensional mixture of A and B bosons, with attractive AB and equally repulsive AA and BB interactions. In order to check universal aspects of the problem, we choose two very different models: dipolar bosons in a bilayer geometry and particles interacting via separable Gaussian potentials. We find that all the considered clusters are bound and that their energies are universal functions of the scattering lengths $a_{AB}$ and $a_{AA}=a_{BB}$, for sufficiently large attraction-to-repulsion ratios $a_{AB}/a_{BB}$. When $a_{AB}/a_{BB}$ decreases below $\approx 10$, the dimer-dimer interaction changes from attractive to repulsive and the population-balanced AABB and AAABBB clusters break into AB dimers. Calculating the AAABBB hexamer energy just below this threshold, we find an effective three-dimer repulsion which may have important implications for the many-body problem, particularly for observing liquid and supersolid states of dipolar dimers in the bilayer geometry. The population-imbalanced ABB trimer, ABBB tetramer, and AABBB pentamer remain bound beyond the dimer-dimer threshold. In the dipolar model, they break up at $a_{AB}\approx 2 a_{BB}$ where the atom-dimer interaction switches to repulsion., Comment: 3 figures

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., Comment: "A related code, authored by Viktor Cikojevic, can be found at https://github.com/viktorcikojevic/Square-well-range-R-a12-reff-/tree/master"

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

We present two Diffusion Monte Carlo (DMC) algorithms for systems of ultracold quantum gases featuring synthetic spin-orbit interactions. The first one is a discrete spin generalization of the T- moves spin-orbit DMC, which provides an upper bound to the fixed-phase energy. The second is a spin-integrated DMC method which recovers the fixed-phase property by avoiding the definition of the effective Hamiltonian involved in the T-moves approach. The latter is a more accurate method but it is restricted to spin-independent two-body interactions. We report a comparison between both algorithms for different systems. As a check of the efficiency of both methods, we compare the DMC energies with results obtained with other numerical methods, finding agreement between both estimation

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

We solve the three-boson problem with contact two- and three-body interactions in one dimension and analytically calculate the ground and excited trimer-state energies. Then, by using the diffusion Monte Carlo technique we calculate the binding energy of three dimers formed in a one-dimensional Bose-Bose or Fermi-Bose mixture with attractive interspecies and repulsive intraspecies interactions. Combining these results with our three-body analytics we extract the three-dimer scattering length close to the dimer-dimer zero crossing. In both considered cases the three-dimer interaction turns out to be repulsive. Our results constitute a concrete proposal for obtaining a one-dimensional gas with a pure three-body repulsion., Comment: published version

We study the superfluid properties of a system of fully polarized dipolar bosons moving in the $xy$ plane. We focus on the general case where the polarization field forms an arbitrary angle $\alpha$ with respect to the $z$ axis, while the system is still stable. We use the diffusion Monte Carlo and the path integral ground state methods to evaluate the one-body density matrix and the superfluid fractions in the region of the phase diagram where the system forms stripes. Despite its oscillatory behavior, the presence of a finite large-distance asymptotic value in the $s$-wave component of the one-body density matrix indicates the existence of a Bose condensate. The superfluid fraction along the stripes direction is always close to 1, while in the $y$ direction decreases to a small value that is nevertheless different from zero. These two facts confirms that the stripe phase of the dipolar Bose gas in 2D is superfluid., Comment: 5 pages, 4 figures. Te appear in Physical Review Letters

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., Comment: 5 pages, 5 figures

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)., Comment: 12 pages, 4 figures

We have studied the ground-state properties of para-hydrogen in one dimension and in quasi-one-dimensional configurations using the path integral ground state Monte Carlo method. This method produces zero-temperature exact results for a given interaction and geometry. The quasi-one-dimensional setup has been implemented in two forms: the inner channel inside a carbon nanotube coated with H$_2$ and a harmonic confinement of variable strength. Our main result is the dependence of the Luttinger parameter on the density within the stable regime. Going from one dimension to quasi-one dimension, keeping the linear density constant, produces a systematic increase of the Luttinger parameter. This increase is however not enough to reach the superfluid regime and the system always remain in the quasi-crystal regime, according to Luttinger liquid theory.

By using the diffusion Monte Carlo method, we obtained the full phase diagram of $^3$He on top of graphite preplated with a solid layer of $^4$He. All the $^4$He atoms of the substrate were explicitly considered and allowed to move during the simulation. We found that the ground state is a liquid of density 0.007 $\pm$ 0.001 \AA$^{-2}$, in good agreement with available experimental data. This is significantly different from the case of $^3$He on clean graphite, in which both theory and experiment agree on the existence of a gas-liquid transition at low densities. Upon an increase in $^3$He density, we predict a first-order phase transition between a dense liquid and a registered 7/12 phase, the 4/7 phase being found metastable in our calculations. At larger second-layer densities, a final transition is produced to an incommensurate triangular phase.

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

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., Comment: 8 pages, special issue QFS2016

Strongly interacting systems of dipolar bosons in three dimensions confined by harmonic traps are analyzed using the exact Path Integral Ground State Monte Carlo method. By adding a repulsive two-body potential, we find a narrow window of interaction parameters leading to stable ground- state configurations of droplets in a crystalline arrangement. We find that this effect is entirely due to the interaction present in the Hamiltonian without resorting to additional stabilizing mechanisms or specific three-body forces. We analyze the number of droplets formed in terms of the Hamiltonian parameters, relate them to the corresponding s-wave scattering length, and discuss a simple scaling model for the density profiles. Our results are in qualitative agreement with recent experiments showing a quantum Rosensweig instability in trapped Dy atoms., Comment: 5 pages, 4 figures

The ground-state properties of one-dimensional electron-spin-polarized hydrogen $^1$H, deuterium $^2$H, and tritium $^3$H are obtained by means of quantum Monte Carlo methods. The equations of state of the three isotopes are calculated for a wide range of linear densities. The pair correlation function and the static structure factor are obtained and interpreted within the framework of the Luttinger liquid theory. We report the density dependence of the Luttinger parameter and use it to identify different physical regimes: Bogoliubov Bose gas, super-Tonks-Girardeau gas, and quasi-crystal regimes for bosons; repulsive, attractive Fermi gas, and quasi-crystal regimes for fermions. We find that the tritium isotope is the one with the richest behaviour. Our results show unambiguously the relevant role of the isotope mass in the properties of this quantum system., Comment: 19 pages, 7 figures, contribution to special issue in NJP in memory of Marvin Girardeau

Recent heat-capacity experiments show quite unambiguously the existence of a liquid $^3$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 $^3$He adsorbed on graphite at $T=0$ using quantum Monte Carlo methods. Considering a fully corrugated substrate we observe that at densities lower that 0.006 \AA$^{-2}$ the system is a very dilute gas, that at that density is in equilibrium with a liquid of density 0.014 \AA$^{-2}$. 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 the corresponding phase transitions that appear at higher densities., Comment: 5 pages

We have carried out a microscopic study of the dynamic structure factor of liquid $^4$He across the normal-superfluid transition temperature using the path integral Monte Carlo method. The ill-posed problem of the inverse Laplace transform, from the imaginary-time intermediate scattering function to the dynamic response, is tackled by stochastic optimization. Our results show a quasi-particle peak and a small and broad multiphonon contribution. In spite of the lack of strength in the collective peaks, we clearly identify the rapid dropping of the roton peak amplitude when crossing the transition temperature $T_\lambda$. Other properties such as the static structure factor, static response, and one-phonon contribution to the response are also calculated at different temperatures. The changes of the phonon-roton spectrum with the temperature are also studied. An overall agreement with available experimental data is achieved., Comment: 10 pages

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

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

We study a system of two bosons of one species and a third boson of a second species in a one-dimensional parabolic trap at zero temperature. We assume contact repulsive inter- and intra-species interactions. By means of an exact diagonalization method we calculate the ground and excited states for the whole range of interactions. We use discrete group theory to classify the eigenstates according to the symmetry of the interaction potential. We also propose and validate analytical ansatzs gaining physical insight over the numerically obtained wavefunctions. We show that, for both approaches, it is crucial to take into account that the distinguishability of the third atom implies the absence of any restriction over the wavefunction when interchanging this boson with any of the other two. We find that there are degeneracies in the spectra in some limiting regimes, that is, when the inter-species and/or the intra-species interactions tend to infinity. This is in contrast with the three-identical boson system, where no degeneracy occurs in these limits. We show that, when tuning both types of interactions through a protocol that keeps them equal while they are increased towards infinity, the systems's ground state resembles that of three indistinguishable bosons. Contrarily, the systems's ground state is different from that of three-identical bosons when both types of interactions are increased towards infinity through protocols that do not restrict them to be equal. We study the coherence and correlations of the system as the interactions are tuned through different protocols, which permit to built up different correlations in the system and lead to different spatial distributions of the three atoms., Comment: 14 pages, 7 figures

We study the zero-temperature quantum phase transition between liquid and hcp solid helium-4. We use the variational method with a simple yet exchange-symmetric and fully explicit wavefunction. It is found that the optimized wavefunction undergoes spontaneous symmetry breaking and describes the quantum solidification of helium at 22 atm. The explicit form of the wavefunction allows to consider various contributions to the phase transition. We find that the employed wavefunction is an excellent candidate for describing both a first-order quantum phase transition and the ground state of a Bose solid.

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"., Comment: 4 figures, published version

We analyze the ground state of a system of dipolar bosons moving in the $XY$ plane and such that their dipolar moments are all aligned in a fixed direction in space. We focus on the general case where the polarization field forms a generic angle $\alpha$ with respect to the $Z$ axis. We use the Path Integral Ground State method to analyze the static properties of the system as both $\alpha$ and the density $n$ vary over a wide range were the system is stable. We use the maximum of the static structure function as an order parameter to characterize the different phases and the transition lines among them. We find that aside of a superfluid gas and a solid phase, the system reaches a stripe phase at large tilting angles that is entirely induced by the anisotropic character of the interaction. We also show that the quantum phase transition from the gas to the stripe phase is of second order, and report approximate values for the critical exponents., Comment: 4 figures

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

We present the complete phase diagram for one-dimensional binary mixtures of bosonic ultracold atomic gases in a harmonic trap. We obtain exact results with direct numerical diagonalization for small number of atoms, which permits us to quantify quantum many-body correlations. The quantum Monte Carlo method is used to calculate energies and density profiles for larger system sizes. We study the system properties for a wide range of interaction parameters. For the extreme values of these parameters, different correlation limits can be identified, where the correlations are either weak or strong. We investigate in detail how the correlation evolve between the limits. For balanced mixtures in the number of atoms in each species, the transition between the different limits involves sophisticated changes in the one- and two-body correlations. Particularly, we quantify the entanglement between the two components by means of the von Neumann entropy. We show that the limits equally exist when the number of atoms is increased, for balanced mixtures. Also, the changes in the correlations along the transitions among these limits are qualitatively similar. We also show that, for imbalanced mixtures, the same limits with similar transitions exist. Finally, for strongly imbalanced systems, only two limits survive, i.e., a miscible limit and a phase-separated one, resembling those expected with a mean-field approach., Comment: 18 pages, 8 figures

We determined the zero-temperature phase diagram of D$_2$ physisorbed on graphane using the diffusion Monte Carlo method. The substrate used was C-graphane, an allotropic form of the compound that has been experimentally obtained through hydrogenation of graphene. We found that the ground state is the $\delta$ phase, a commensurate structure observed experimentally when D$_2$ is adsorbed on graphite, and not the registered $\sqrt 3 \times \sqrt 3$ structure characteristic of H$_2$ on the same substrate., Comment: 6 figures

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., Comment: 6 pages, to appear in J. Chem. Phys

We show that a two-component mixture of a few repulsively interacting ultracold atoms in a one-dimensional trap possesses very different quantum regimes and that the crossover between them can be induced by tuning the interactions in one of the species. In the composite fermionization regime, where the interactions between both components are large, none of the species show large occupation of any natural orbital. Our results show that by increasing the interaction in one of the species, one can reach the phase-separated regime. In this regime, the weakly interacting component stays at the center of the trap and becomes almost fully phase coherent, while the strongly interacting component is displaced to the edges of the trap. The crossover is sharp, as observed in the in the energy and the in the largest occupation of a natural orbital of the weakly interacting species. Such a transition is a purely mesoscopic effect which disappears for large atom numbers., Comment: 5 pages, 3 figures

We present a theoretical study of the dynamic structure function of a resonantly interacting two-component Fermi gas at zero temperature. Our approach is based on dynamic many-body theory able to describe excitations in strongly correlated Fermi systems. The fixed-node diffusion Monte Carlo method is used to produce the ground-state correlation functions which are used as an input for the excitation theory. Our approach reproduces recent Bragg scattering data in both the density and the spin channel. In the BCS regime, the response is close to that of the ideal Fermi gas. On the BEC side, the Bose peak associated with the formation of dimers dominates the density channel of the dynamic response. When the fraction of dimers is large our theory departs from the experimental data, mainly in the spin channel., Comment: 6 pages

We report diffusion Monte Carlo calculations on the phase diagrams of para-H2 and ortho-D2 adsorbed on top of a first layer of the same substances on graphene. We found that the ground state of the second layer is a triangular incommensurate solid for both isotopes. The densities for promotion to a second layer and for the onset of a two-dimensional solid on that second layer compare favorably to available experimental data in both cases., Comment: 6 pages, to be published in Phys. Rev. B