Bose Einstein Condensation of incommensurate solid 4He

It is pointed out that simulation computation of energy performed so far cannot be used to decide if the ground state of solid 4He has the number of lattice sites equal to the number of atoms (commensurate state) or if it is different (incommensurate state). The best variational wave function, a shadow wave function, gives an incommensurate state but the equilibrium concentration of vacancies remains to be determined. In order to investigate the presence of a supersolid phase we have computed the one--body density matrix in solid 4He for the incommensurate state by means of the exact Shadow Path Integral Ground State projector method. We find a vacancy induced Bose Einstein condensation of about 0.23 atoms per vacancy at a pressure of 54 bar. This means that bulk solid 4He is supersolid at low enough temperature if the exact ground state is incommensurate.Comment: 5 pages, 2 figure

Dynamic structure factor for 3He in two-dimensions

Recent neutron scattering experiments on 3He films have observed a zero-sound mode, its dispersion relation and its merging with -and possibly emerging from- the particle-hole continuum. Here we address the study of the excitations in the system via quantum Monte Carlo methods: we suggest a practical scheme to calculate imaginary time correlation functions for moderate-size fermionic systems. Combined with an efficient method for analytic continuation, this scheme affords an extremely convincing description of the experimental findings.Comment: 5 pages, 5 figure

Implementation of the Linear Method for the optimization of Jastrow-Feenberg and Backflow Correlations

We present a fully detailed and highly performing implementation of the Linear Method [J. Toulouse and C. J. Umrigar (2007)] to optimize Jastrow-Feenberg and Backflow Correlations in many-body wave-functions, which are widely used in condensed matter physics. We show that it is possible to implement such optimization scheme performing analytical derivatives of the wave-function with respect to the variational parameters achieving the best possible complexity O(N^3) in the number of particles N.Comment: submitted to the Comp. Phys. Com

Imaginary Time Correlations and the phaseless Auxiliary Field Quantum Monte Carlo

The phaseless Auxiliary Field Quantum Monte Carlo method provides a well established approximation scheme for accurate calculations of ground state energies of many-fermions systems. Here we apply the method to the calculation of imaginary time correlation functions. We give a detailed description of the technique and we test the quality of the results for static and dynamic properties against exact values for small systems.Comment: 13 pages, 6 figures; submitted to J. Chem. Phy

Quantum Monte Carlo study of a vortex in superfluid 4^4He and search for a vortex state in the solid

We have performed a microscopic study of a straight quantized vortex line in three dimensions in condensed $^4$He at zero temperature using the Shadow Path Integral Ground State method and the fixed-phase approximation. We have characterized the energy and the local density profile around the vortex axis in superfluid $^4$He at several densities, ranging from below the equilibrium density up to the overpressurized regime. For the Onsager-Feynman (OF) phase our results are exact and represent a benchmark for other theories. The inclusion of backflow correlations in the phase improves the description of the vortex with respect to the OF phase by a large reduction of the core energy of the topological excitation. At all densities the phase with backflow induces a partial filling of the vortex core and this filling slightly increases with density. The core size slightly decreases for increasing density and the density profile has well defined density dependent oscillations whose wave vector is closer to the wave vector of the main peak in the static density response function rather than to the roton wave vector. Our results can be applied to vortex rings of large radius $R$ and we find good agreement with the experimental value of the energy as function of $R$ without any free parameter. We have studied also $^4$He above the melting density in the solid phase using the same functional form for the phase as in the liquid. We found that off-diagonal properties of the solid are not qualitatively affected by the velocity field induced by the vortex phase, both with and without backflow correlations. Therefore we find evidence that a perfect $^4$He crystal is not a marginally stable quantum solid in which rotation would be able to induce off-diagonal long-range coherence.Comment: 15 pages, 8 figure

Bounds for the Superfluid Fraction from Exact Quantum Monte Carlo Local Densities

For solid 4He and solid p-H2, using the flow-energy-minimizing one-body phase function and exact T=0 K Monte Carlo calculations of the local density, we have calculated the phase function, the velocity profile and upper bounds for the superfluid fraction f_s. At the melting pressure for solid 4He we find that f_s < 0.20-0.21, about ten times what is observed. This strongly indicates that the theory for the calculation of these upper bounds needs substantial improvements.Comment: to be published in Phys. Rev. B (Brief Reports

A first principles simulation of rigid water

We present the results of Car-Parrinello (CP) simulations of water at ambient conditions and under pressure, using a rigid molecule approximation. Throughout our calculations, water molecules were maintained at a fixed intramolecular geometry corresponding to the average structure obtained in fully unconstrained simulations. This allows us to use larger time steps than those adopted in ordinary CP simulations of water, and thus to access longer time scales. In the absence of chemical reactions or dissociation effects, these calculations open the way to ab initio simulations of aqueous solutions that require timescales substantially longer than presently feasible (e.g. simulations of hydrophobic solvation). Our results show that structural properties and diffusion coefficients obtained with a rigid model are in better agreement with experiment than those determined with fully flexible simulations. Possible reasons responsible for this improved agreement are discussed