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We acknowledge financial support from Ministerio de Ciencia e Innovacion MCIN/AEI/10.13039/501100011033 (Spain) under Grants No. PID2020-113565GB-C22 and No. PID2020-113565GB-C21, and from Junta de Andalucia group PAIDI-205. M.C.G. acknowledges funding from Fondo Europeo de Desarrollo Regional (FEDER) and Consejeria de Economia, Conocimiento, Empresas y Universidad de la Junta de Andalucia, en marco del programa operativo FEDER Andalucia 2014-2020, Objetivo especifico 1.2.3, "Fomento y generacion de conocimiento frontera y de conocimiento orientado a los retos de la sociedad, desarrollo de tecnologias emergentes" under Grant No. UPO-1380159, Porcentaje de cofinanciacion FEDER 80%. J.B. acknowledges financial sup-port from Secretaria d'Universitats i Recerca del Departament d'Empresa i Coneixement de la Generalitat de Catalunya, co -funded by the European Union Regional Development Fund within the ERDF Operational Program of Catalunya (project QuantumCat, Ref. No. 001-P-001644). We also acknowledge the use of the C3UPO computer facilities at the Universidad Pablo de Olavide., The phase diagram of a para-H2 monolayer absorbed on an experimentally synthesized 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 +/- 0.003 angstrom-2 in equilibrium with an incommensurate solid of 0.068 +/- 0.002 angstrom-2. At the equilibrium density, the glass was found to have a tiny, but non-negligible superfluid fraction of less than 1% (0.44 +/- 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., Ministry of Science and Innovation, Spain (MICINN) PID2020-113565GB-C21 PAIDI-205, Junta de Andalucia UPO-1380159, European Commission Spanish Government, Consejeria de Economia, Conocimiento, Empresas y Universidad de la Junta de Andalucia, en marco del programa operativo FEDER Andalucia 2014-2020, Objetivo especifico 1.2.3, "Fomento y generacion de conocimiento frontera y de conocimiento orientado a los retos de la sociedad, desarrollo de tecnologías emergentes” UPO-1380159, Generalitat de Catalunya, Porcentaje de cofinanciacion FEDER 80%., European Union Regional Development Fund within the ERDF Operational Program of Catalunya (project QuantumCat, Ref. No. 001-P-001644), PID2020-113565GB-C22

The most important parameters in the study of low-energy scattering are the s-wave and p-wave scattering lengths and the s-wave effective range. We solve the scattering problem and find two useful formulas for the scattering length and the effective range for any angular momentum, as long as the Wigner threshold law holds. Using that formalism, we obtain a set of useful formulas for the angular-momentum scattering parameters of four different model potentials: hard-sphere, soft-sphere, spherical well, and well-barrier potentials. The behavior of the scattering parameters close to Feshbach resonances is also analyzed. Our derivations can be useful as hands-on activities for learning scattering theory., Main document with two supplementary materials

We present a comprehensive study shedding light on how thermal fluctuations affect correlations in a Bose gas with contact repulsive interactions in one spatial dimension. The pair correlation function, the static structure factor, and the one-body density matrix are calculated as a function of the interaction strength and temperature with the exact ab-initio Path Integral Monte Carlo method. We explore all possible gas regimes from weak to strong interactions and from low to high temperatures. We provide a detailed comparison with a number of theories, such as perturbative (Bogoliubov and decoherent classical), effective (Luttinger liquid) and exact (ground-state and thermal Bethe Ansatz) ones. Our Monte Carlo results exhibit an excellent agreement with the tractable limits and provide a fundamental benchmark for future observations which can be achieved in atomic gases, cavity quantum-electrodynamic and superconducting-circuit platforms., Main Text: 13 pages, 9 figures. Appendix: 1 page

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., 8 pages, 4 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., 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

A quantum liquid in a heterogeneous mixture of $^{41}\mathrm{K}$ and $^{87}\mathrm{Rb}$ atoms is studied using the diffusion Monte Carlo method and density-functional theory. The perturbative Lee-Huang-Yang term for a heterogeneous mixture is verified and it is proved to be valid only near the gas-liquid transition. Based on the equations of state of the bulk mixture, calculated with diffusion Monte Carlo, extensions to Lee-Huang-Yang corrected mean-field energy functionals are presented. Using density-functional theory, a systematic comparison between different functionals is performed, focusing on the critical atom number, surface tension, surface width, Tolman length, and compressibility. These results are given as a function of the interspecies interaction strength, within the stability domain of the liquid mixture.

The Bose polaron has attracted theoretical and experimental interest because the mobile impurity is surrounded by a bath that undergoes a superfluid-to-normal phase transition. Although many theoretical works have studied this system in its ground state, only few analyze its behavior at finite temperature. We have studied the effect of temperature on a Bose polaron system performing ab-initio Path Integral Monte Carlo simulations. This method is able to approach the critical temperature without losing accuracy, in contrast with perturbative approximations. We have calculated the polaron energy for the repulsive and attractive branches and we have observed an asymmetric behavior between the two branches. When the potential is repulsive, the polaron energy decreases when the temperature increases, and contrariwise for the attractive branch. Our results for the effective mass and the dynamical structure factor of the polaron show unambiguously that its quasiparticle nature disappears close to the critical temperature, in agreement with recent experimental findings. Finally, we have also estimated the fraction of bosons in the condensate as well as the superfluid fraction, and we have concluded that the impurity hinders the condensation of the rest of bosons., 9 pages, 6 figures

We study the repulsive Fermi polaron in a two-component, two-dimensional system of fermionic atoms inspired by the results of a recent experiment with 173Yb atoms [N. Darkwah Oppong et al., Phys. Rev. Lett. 122, 193604 (2019)]. We use the diffusion Monte Carlo method to report properties such as the polaron energy and the quasiparticle residue that have been measured in that experiment. To provide insight into the quasiparticle character of the problem, we also report results for the effective mass. We show that the effective range, together with the scattering length, is needed in order to reproduce the experimental results. Using different model potentials for the interaction between the Fermi sea and the impurity, we show that it is possible to establish a regime of universality, in terms of these two parameters, that includes the whole experimental regime. This illustrates the relevance of quantum fluctuations and beyond mean-field effects to correctly describe the Fermi polaron problem., This work has been partly supported by the MINECO (Spain) Grant No. FIS2017-84114-C2-1-P and MICINN (Spain) Project No. PID2019-107396GBI00/AEI/10.13039/501100011033. We acknowledge financial support from Secretaría d’Universitats i Recerca del Departament d’Empresa i Coneixement de la Generalitat de Catalunya, cofunded by the European Union Regional Development Fund within the ERDF Operational Program of Catalunya (project QuantumCat, ref. 001-P-001644). V.C. acknowledges financial support from the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme. J.S-B. acknowledges the FPU fellowship with reference FPU15/01805 from MCIU (Spain).

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

We reveal an intriguing anomaly in the temperature dependence of the specific heat of a one-dimensional Bose gas. The observed peak holds for arbitrary interaction and remembers a superfluid-to-normal phase transition in higher dimensions, but phase transitions are not allowed in one dimension. The presence of the anomaly signals a region of unpopulated states which behaves as an energy gap and is located below the hole branch in the excitation spectrum. The anomaly temperature is found to be of the same order of the energy of the maximum of the hole branch. We rely on the Bethe Ansatz to obtain the specific heat exactly and provide interpretations of the analytically tractable limits. The dynamic structure factor is computed with the Path Integral Monte Carlo method for the first time. We notice that at temperatures similar to the anomaly threshold, the energy of the thermal fluctuations become comparable with the maximal hole energy, leading to a qualitative change in the structure of excitations. This excitation pattern experiences the breakdown of the quasi-particle description for any value of the interaction strength at the anomaly, similarly to any superfluid phase transition at the critical temperature. We provide indications for future observations and how the hole anomaly can be employed for in-situ thermometry, identifying different collisional regimes and understanding other anomalies in atomic, solid-state, electronic, spin-chain and ladder systems., Comment: Main Text: 16 pages, 6 figures. Appendices: 11 pages, 4 figures. Open-access datasets can be found at 10.5821/data-2117-353128-1

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.

We studied the miscibility of two dipolar quantum gases in the limit of zero temperature. The system under study is composed by a mixture of two Bose gases with dominant dipolar interaction in a two-dimensional harmonic confinement. The dipolar moments are considered all to be perpendicular to the plane, turning the dipolar potential in a purely repulsive and isotropic model. Our analysis is carried out by using the diffusion Monte Carlo method which allows for an exact solution to the many-body problem within some statistical noise. Our results show that the miscibility between the two species is rather constrained as a function of the relative dipolar moments and masses of the two components. A narrow regime is predicted where both species mix and we introduce an adimensional parameter whose value predicts quite accurately the miscibility of the two dipolar gases., Comment: 14 pages, 7 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)., 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.

This is a Reply to the Comment from F. Cinti and M. Boninsegni on our recent work on the Berezinskii-Kosterlitz-Thouless (BKT) phase transition in a two-dimensional dipolar system [Bombín, Mazzanti, and Boronat, Phys. Rev. A 100, 063614 (2019)]. The main criticism about our work expressed in that Comment is that we did not explicitly report the two spatial contributions to the total superfluid fraction. Here we analyze our results for a point of the phase diagram corresponding to the stripe phase, close to the gas-to-stripe transition line, and for a temperature below the BKT critical temperature. The scaling with the system size of the contribution to the superfluid fraction, coming from the direction in which spatial order appears, shows that it remains finite in the thermodynamic limit, as we already stated in our original work. This allow us to state that the stripe phase is superfluid at low temperatures. Furthermore, we offer some comments that help to understand where the differences between the results of Cinti and Boninsegni and ours come from., This work has been supported by the Ministerio de Economia, Industria y Competitividad (MINECO, Spain), under Grant No. FIS2017-84114-C2-1-P.

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

A Bose gas under the effect of Raman Spin-Orbit Coupling (SOC) is analyzed using the Discrete Spin T-moves Diffusion Monte Carlo method. By computing the energy as well as the static structure factor and the superfluid fraction of the system, the emergence of an energetically favorable supersolid stripe state is observed, which is in agreement with recent observations. A significant enhancement of the stability of the stripe phase with respect to the mean-field prediction is observed when the strength of the inter-atomic correlations is increased. We also quantify and characterize the degree of superfluidity of the stripes and show that this quantity is mostly determined by the ratio between the Raman coupling and the square of the momentum difference between the pair of SOC inducing laser beams., Comment: 5 pages, 4 figures

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 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., 3 figures

A two-dimensional quantum system of dipoles, with a polarization angle not perpendicular to the plane, shows a transition from a gas to a stripe phase. We have studied the thermal properties of these two phases using the path-integral Monte Carlo (PIMC) method. By simulating the thermal density matrix, PIMC provides exact results for magnitudes of interest such as the superfluid fraction and the one-body density matrix. As it is well known, in two dimensions the superfluid-to-normal phase transition follows the Berezinskii-Kosterlitz-Thouless (BKT) scenario. Our results show that both the anisotropic gas and the stripe phases follow the BKT scaling laws. At fixed density and increasing the tilting angle, the transition temperature decreases in going from the gas to the stripe phase. Superfluidity in the perpendicular direction to the stripes is rather small close to the critical temperature but it becomes larger at lower temperatures, mainly close to the transition to the gas. Our results are in qualitative agreement with the supersolidity observed recently in a quasi-one-dimensional array of dipolar droplets.

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 study a two-component mixture of fermionic dipoles in two dimensions at zero temperature, interacting via a purely repulsive $1/r^3$ potential. This model can be realized with ultracold atoms or molecules, when their dipole moments are aligned in the confinement direction orthogonal to the plane. We characterize the unpolarized mixture by means of the Diffusion Monte Carlo technique. Computing the equation of state, we identify the regime of validity for a mean-field theory based on a low-density expansion and compare our results with the hard-disk model of repulsive fermions. At high density, we address the possibility of itinerant ferromagnetism, namely whether the ground state can be fully polarized in the fluid phase. Within the fixed-node approximation, we show that the accuracy of Jastrow-Slater trial wave functions, even with the typical two-body backflow correction, is not sufficient to resolve the relevant energy differences. By making use of the iterative-backflow improved trial wave functions, we observe no signature of a fully-polarized ground state up to the freezing density., Comment: 12 pages, 6 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., "A related code, authored by Viktor Cikojevic, can be found at https://github.com/viktorcikojevic/Square-well-range-R-a12-reff-/tree/master"

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.

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 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., published version

We studied the thermal effects on the behavior of incommensurate solid $^4$He at low temperatures using the path integral Monte Carlo method. Below a certain temperature, depending on the density and the structure of the crystal, the vacancies delocalize and a finite condensate fraction appears. We calculated the vacancy formation energy as a function of the temperature and observed a behavior compatible with a two-step structure, with a gap of few K appearing at the onset temperature of off-diagonal long-range order. Estimation of the energy cost of creating two vacancies seems to indicate an effective attractive interaction among the vacancies but the large error inherent to its numerical estimation precludes a definitive statement., Contribution to the Special Issue on "Quantum Crystals": 9 pages, 3 figures

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 study the structural and mobility properties of edge dislocations in rare-gas crystals with the hexagonal close-packed (hcp) structure by using classical simulation techniques. Our results are discussed in the light of recent experimental and theoretical studies on hcp 4 He, an archetypal quantum crystal. According to our simulations classical hcp rare-gas crystals present a strong tendency towards dislocation dissociation into Shockley partials in the basal plane, similarly to what is observed in solid helium. This is due to the presence of a low-energy metastable stacking fault, of the order of 0.1 mJ/m 2 , that can get further reduced by quantum nuclear effects. We compute the minimum shear stress that induces glide of dislocations within the hcp basal plane at zero temperature, namely, the Peierls stress, and find a characteristic value of the order of 1 MPa. This threshold value is similar to the Peierls stress reported for metallic hcp solids (Zr and Cd) but orders of magnitude larger than the one estimated for solid helium. We find, however, that in contrast to classical hcp metals but in analogy to solid helium, glide of edge dislocations can be thermally activated at very low temperatures, T∼10 K, in the absence of any applied shear stress.

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

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 $\ensuremath{\alpha}$ 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 confirm that the stripe phase of the dipolar Bose system is a clear candidate for an intrinsic supersolid without the presence of defects as described by the Andreev-Lifshitz mechanism.

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.

We present a first-principles study of the energy and elastic properties of solid helium at pressures below the range in which it is energetically stable. We find that the limit of mechanical stability in hcp \(^{4}\)He is \(P_{s} = -33.8(1)\) bar, which lies significantly below the spinodal pressure found in the liquid phase (i.e., \(-9.6\) bar). Furthermore, we show that the pressure variation of the transverse and longitudinal sound velocities close to \(P_{s}\) does not follow a power law of the form \(\propto \left( P - P_{s} \right) ^{\gamma }\), in contrast to what is observed in the fluid.

We review the recent activity in the theoretical description of spin-polarized atomic hydrogen and its isotopes at very low temperatures. Spin-polarized hydrogen is the only system in nature that remains stable in the gas phase even in the zero temperature limit due to its small mass and weak interatomic interaction. Hydrogen and its heavier isotope tritium are bosons, the heavier mass of tritium producing a self-bound (liquid) system at zero temperature. The other isotope, deuterium, is a fermion with nuclear spin one making possible the study of three different quantum systems depending on the population of the three degenerate spin states. From the theoretical point of view, spin-polarized hydrogen is specially appealing because its interatomic potential is very accurately known making possible its precise quantum many-body study. The experimental study of atomic hydrogen has been very difficult due to its high recombination rate, but it finally led to its Bose-Einstein condensate state in 1998. Degeneracy has also been observed in thin films of hydrogen adsorbed on the 4He surface allowing for the possibility of observing the Berezinskii–Kosterlitz–Thouless superfluid transition.

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

We study the superfluid response, the energetic and structural properties of a one-dimensional ultracold Bose gas in an optical lattice of arbitrary strength. We use the Bose-Fermi mapping in the limit of infinitely large repulsive interaction and the diffusion Monte Carlo method in the case of finite interaction. For slightly incommensurate fillings we find a superfluid behavior which is discussed in terms of vacancies and interstitials. It is shown that both the excitation spectrum and static structure factor are different for the cases of microscopic and macroscopic fractions of defects. This system provides a extremely well-controlled model for studying defect-induced superfluidity., 14 pages, 13 figures, published version

By using the diffusion Monte Carlo method, we obtained the full phase diagram of $^{3}\mathrm{He}$ on top of graphite preplated with a solid layer of $^{4}\mathrm{He}$. All the $^{4}\mathrm{He}$ 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 $0.007\ifmmode\pm\else\textpm\fi{}0.001$ ${\AA{}}^{\ensuremath{-}2}$, in good agreement with available experimental data. This is significantly different from the case of $^{3}\mathrm{He}$ 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 $^{3}\mathrm{He}$ 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.

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., 5 pages, 4 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.