Liquid-Liquid Transition in a Bose Fluid near Collapse.

Discovering novel emergent behavior in quantum many-body systems is a main objective of contemporary research. In this Letter, we explore the effects on phases and phase transitions of the proximity to a Ruelle-Fisher instability, marking the transition to a collapsed state. To accomplish this, we study by quantum Monte Carlo simulations a two-dimensional system of soft-core bosons interacting through an isotropic finite-ranged attraction, with a parameter η describing its strength. If η exceeds a characteristic value η_{c}, the thermodynamic limit is lost, as the system becomes unstable against collapse. We investigate the phase diagram of the model for η≲η_{c}, finding-in addition to a liquid-vapor transition-a first-order transition between two liquid phases. Upon cooling, the high-density liquid turns superfluid, possibly above the vapor-liquid-liquid triple temperature. As η approaches η_{c}, the stability region of the high-density liquid is shifted to increasingly higher densities, a behavior at variance with distinguishable quantum or classical particles. Finally, for η larger than η_{c} our simulations yield evidence of collapse of the low-temperature fluid for any density; the collapsed system forms a circular cluster whose radius is insensitive to the number of particles.

Superconducting Transition Temperature of the Bose One-Component Plasma.

We present results of numerically exact simulations of the Bose one-component plasma, i.e., a Bose gas with pairwise Coulomb interactions among particles and a uniform neutralizing background. We compute the superconducting transition temperature for a wide range of densities, in two and three dimensions, for both continuous and lattice versions of the model. The Coulomb potential causes the weakly interacting limit to be approached at high density, but gives rise to no qualitatively different behavior, vis-à-vis the superfluid transition, with respect to short-ranged interactions. Our results are of direct relevance to quantitative studies of bipolaron mechanisms of (high-temperature) superconductivity.

Tuning the quantumness of simple Bose systems: A universal phase diagram.

We present a comprehensive theoretical study of the phase diagram of a system of many Bose particles interacting with a two-body central potential of the so-called Lennard-Jones form. First-principles path-integral computations are carried out, providing essentially exact numerical results on the thermodynamic properties. The theoretical model used here provides a realistic and remarkably general framework for describing simple Bose systems ranging from crystals to normal fluids to superfluids and gases. The interplay between particle interactions on the one hand and quantum indistinguishability and delocalization on the other hand is characterized by a single quantumness parameter, which can be tuned to engineer and explore different regimes. Taking advantage of the rare combination of the versatility of the many-body Hamiltonian and the possibility for exact computations, we systematically investigate the phases of the systems as a function of pressure (P) and temperature (T), as well as the quantumness parameter. We show how the topology of the phase diagram evolves from the known case of 4He, as the system is made more (and less) quantum, and compare our predictions with available results from mean-field theory. Possible realization and observation of the phases and physical regimes predicted here are discussed in various experimental systems, including hypothetical muonic matter.

The Solid Phase of 4He: A Monte Carlo Simulation Study.

The thermodynamics of solid (hcp) 4He is studied theoretically by means of unbiased Monte Carlo simulations at finite temperature, in a wide range of density. This study complements and extends previous theoretical work, mainly by obtaining results at significantly lower temperatures (down to 60 mK) and for systems of greater size, by including in full the effect of quantum statistics, and by comparing estimates yielded by different pair potentials. All the main thermodynamic properties of the crystal, e.g., the kinetic energy per atom, are predicted to be essentially independent of temperature below ∼ 1 K. Quantum-mechanical exchanges are virtually non-existent in this system, even at the lowest temperature considered. However, effects of quantum statistics are detectable in the momentum distribution. Comparison with available measurements shows general agreement within the experimental uncertainties.

Kinetic energy and momentum distribution of isotopic liquid helium mixtures.

The momentum distribution and atomic kinetic energy of the two isotopes of helium in a liquid mixture at temperature T = 2 K are computed by quantum Monte Carlo simulations. Quantum statistics is fully included for 4He, whereas 3He atoms are treated as distinguishable. Comparison of theoretical estimates with a collection of the most recent experimental measurements shows reasonable agreement for the energetics of 4He and pure 3He. On the other hand, a significant discrepancy (already observed in previous studies) is reported between computed and measured values of the 3He kinetic energy in the mixture, especially in the limit of low 3He concentration. We assess quantitatively the importance of Fermi statistics and find it to be negligible for a 3He concentration ≲20%. Our results for the momentum distribution lend support to what was already hypothesized by other authors, namely, that the discrepancy is likely due to underestimation of the 3He kinetic energy contribution associated with the tail of the experimentally measured momentum distribution.

Superfluid response of two-dimensional parahydrogen clusters in confinement.

We study by computer simulations the effect of confinement on the superfluid properties of small two-dimensional (2D) parahydrogen clusters. For clusters of fewer than twenty molecules, the superfluid response in the low temperature limit is found to remain comparable in magnitude to that of free clusters, within a rather wide range of depth and size of the confining well. The resilience of the superfluid response is attributable to the "supersolid" character of these clusters. We investigate the possibility of establishing a bulk 2D superfluid "cluster crystal" phase of p-H2, in which a global superfluid response would arise from tunnelling of molecules across adjacent unit cells. The computed energetics suggests that for clusters of about ten molecules, such a phase may be thermodynamically stable against the formation of the equilibrium insulating crystal, for values of the cluster crystal lattice constant possibly allowing tunnelling across adjacent unit cells.

Coexistence, interfacial energy, and the fate of microemulsions of 2D dipolar bosons.

The superfluid-crystal quantum phase transition of a system of purely repulsive dipolar bosons in two dimensions is studied by quantum Monte Carlo simulations at zero temperature. We determine freezing and melting densities and estimate the energy per unit length of a macroscopic interface separating the two phases. The results rule out the microemulsion scenario for any physical realization of this system, given the exceedingly large predicted size of the bubbles.

Systematics of small parahydrogen clusters in two dimensions.

We studied by means of computer simulations the low temperature properties of two-dimensional parahydrogen clusters comprising between N = 7 and 30 molecules. Computed energetics is in quantitative agreement with that reported in the only previous study [M. C. Gordillo and D. M. Ceperley, Phys. Rev. B 65, 174527 (2002)], but a generally stronger superfluid response is obtained here for clusters with more than ten molecules. Moreover, all the clusters, including the smallest one, display a well-defined, clearly identifiable solidlike structure; with only one possible exception, those with fewer than N = 25 molecules are (almost) entirely superfluid at the lowest temperature considered here (i.e., T = 0.25 K), and can thus be regarded as nanoscale "supersolids." The implications of these results on a possible bulk two-dimensional superfluid phase of parahydrogen are discussed.

Ground state phase diagram of parahydrogen in one dimension.

The low-temperature phase diagram of parahydrogen in one dimension is studied by quantum Monte Carlo simulations, whose results are interpreted within the framework of Luttinger liquid theory. We show that, contrary to what was claimed in a previous study [Phys. Rev. Lett. 85, 2348 (2000)], the equilibrium phase is a crystal. The phase diagram mimics that of parahydrogen in two dimensions, with a single quasicrystaline phase and no quantum phase transition; i.e., it is qualitatively different from that of 4He in one dimension.

Quasi-2D liquid 3He.

Quantum Monte Carlo simulations at zero temperature of an ensemble of 3He atoms adsorbed on Mg and Alkali substrates yield strong evidence of a thermodynamically stable liquid 3He monolayer on all Alkali substrates, with the possible exception of Li. The effective two-dimensional density is θ≈0.02 Å-2 on Na, making it the lowest density liquid in nature. Its existence is underlain by zero-point atomic motion perpendicular to the substrate, whose effect is softening the short-range repulsion of the helium interatomic potential. The monolayer films should turn superfluid at a temperature Tc∼1 mK. No liquid film is predicted to form on Mg, or on stronger substrates such as graphite.

4He Luttinger liquid in nanopores.

We study the low-temperature properties of a 4He fluid confined in nanopores, using large-scale quantum Monte Carlo simulations with realistic He-He and He-pore interactions. In the narrow-pore limit, the system can be described by the quantum hydrodynamic theory known as Luttinger liquid theory with a large Luttinger parameter, corresponding to the dominance of solid tendencies and strong susceptibility to pinning by a periodic or random potential from the pore walls. On the other hand, for wider pores, the central region appears to behave like a Luttinger liquid with a smaller Luttinger parameter, and may be protected from pinning by the wall potential, offering the possibility of experimental detection of a Luttinger liquid.

On the possible "supersolid" character of parahydrogen clusters.

We present results of a theoretical study of structural and superfluid properties of parahydrogen (p-H(2)) clusters comprising 25, 26, and 27 molecules at low temperature. The microscopic model utilized here is based on the Silvera-Goldman pair potential. Numerical results are obtained by means of quantum Monte Carlo simulations, making use of the continuous-space worm algorithm. The clusters are superfluid in the low temperature limit, but display markedly different physical behaviors. For N = 25 and 27, superfluidity at low temperature arises as clusters melt, that is, become progressively liquid-like as a result of quantum effects. On the other hand, for N = 26, the cluster remains rigid and solid-like. We argue that the cluster (p-H(2))(26) can be regarded as a mesoscopic "supersolid". This physical picture is supported by results of simulations in which a single p-H(2) molecule in the cluster is isotopically substituted.

Classical and quantum physics of hydrogen clusters.

We present results of a comprehensive theoretical investigation of the low temperature (T) properties of clusters of para-hydrogen (p-H(2)), both pristine as well as doped with isotopic impurities (i.e., ortho-deuterium, o-D(2)). We study clusters comprising up to N = 40 molecules, by means of quantum simulations based on the continuous-space Worm algorithm. Pristine p-H(2) clusters are liquid-like and superfluid in the [Formula: see text] limit. The superfluid signal is uniform throughout these clusters; it is underlain by long cycles of permutation of molecules. Clusters with more than 22 molecules display solid-like, essentially classical behavior at temperatures down to T∼1 K; some of them are seen to turn liquid-like at sufficiently low T (quantum melting).

Population size bias in diffusion Monte Carlo.

The size of the population of random walkers required to obtain converged estimates in diffusion Monte Carlo (DMC) increases dramatically with system size. We illustrate this by comparing ground state energies of small clusters of parahydrogen (up to 48 molecules) computed by DMC and path integral ground state (PIGS) techniques. We contend that the bias associated with a finite population of walkers is the most likely cause of quantitative numerical discrepancies between PIGS and DMC energy estimates reported in the literature, for this few-body Bose system. We discuss the viability of DMC as a general-purpose ground state technique, and argue that PIGS, and even finite temperature methods, enjoy more favorable scaling, and are therefore a superior option for systems of large size.

Local superfluidity of parahydrogen clusters.

We study by quantum Monte Carlo simulations the local superfluid response of small (up to 27 molecules) parahydrogen clusters, down to temperatures as low as 0.05 K. We show that at low temperature superfluidity is not confined at the surface of the clusters, as recently claimed by Khairallah et al. [Phys. Rev. Lett. 98, 183401 (2007)10.1103/PhysRevLett.98.183401]. Rather, even clusters with a pronounced shell structure are essentially uniformly superfluid. Superfluidity occurs as a result of long exchange cycles involving all molecules.

Superfluidity and quantum melting of p-H2 clusters.

Structural and superfluid properties of p-H2 clusters of size up to N=40 molecules, are studied at low temperature (0.5 K

Superglass phase of 4He.

We study different solid phases of 4He, by means of path integral Monte Carlo simulations based on a recently developed worm algorithm. Our study includes simulations that start off from a high- gas phase, which is then "quenched" down to T = 0.2 K. The low-T properties of the system crucially depend on the initial state. While an ideal hcp crystal is a clear-cut insulator, the disordered system freezes into a superglass, i.e., a metastable amorphous solid featuring off-diagonal long-range order and superfluidity.

Worm algorithm for continuous-space path integral monte carlo simulations.

We present a new approach to path integral Monte Carlo (PIMC) simulations based on the worm algorithm, originally developed for lattice models and extended here to continuous-space many-body systems. The scheme allows for efficient computation of thermodynamic properties, including winding numbers and off-diagonal correlations, for systems of much greater size than that accessible to conventional PIMC simulations. As an illustrative application of the method, we simulate the superfluid transition of 4He in two dimensions.

Supersolid phase of hard-core bosons on a triangular lattice.

We study properties of the supersolid phase observed for hard-core bosons on the triangular lattice near half-integer filling factor, and the phase diagram of the system at finite temperature. We find that the solid order is always of the (2m, -m, -m) with m changing discontinuously from positive to negative values at half filling, in contrast with phases observed for Ising spins in a transverse magnetic field. At finite temperature we find two intersecting second-order transition lines: one in the 3-state Potts universality class and the other of the Kosterlitz-Thouless type.

Path integral ground state with a fourth-order propagator: application to condensed helium.

Ground state properties of condensed helium are calculated using the path integral ground state (PIGS) method. A fourth-order approximation is used as short (imaginary) time propagator. We compare our results with those obtained with other quantum Monte Carlo (QMC) techniques and different propagators. For this particular application, we find that the fourth-order propagator performs comparably to the pair product approximation, and is far superior to the primitive approximation. Results obtained for the equation of state of condensed helium show that PIGS compares favorably to other QMC methods traditionally utilized for this type of calculation.