Path Integral Calculations of exchange in solid 4He

Recently there have been experimental indications that solid 4He might be a supersolid. We discuss the relation of supersolid behavior to ring exchange. The tunnelling frequencies for ring exchanges in quantum solids are calculated using Path Integral Monte Carlo by finding the free energy for making a path that begins with the atoms in one configuration and ends with a permutation of those positions. We find that the exchange frequencies in solid 4He are described by a simple lattice model which does not show supersolid behavior. Thus, the PIMC calculations constrain the mechanism for the supersolid behavior. We also look at the characteristics of very long exchanges needed for macroscopic mass transport

Critical temperature of the superfluid transition in bose liquids

A phenomenological criterion for the superfluid transition is proposed, which is similar to the Lindemann criterion for the crystal melting. Then we derive a new formula for the critical temperature, relating $T_{\lambda}$ to the mean kinetic energy per particle above the transition. The suppression of the critical temperature in a sufficiently dense liquid is described as a result of the quantum decoherence phenomenon. The theory can account for the observed dependence of $T_{\lambda}$ on density in liquid helium and results in an estimate $T_{\lambda} \sim 1.1$ K for molecular hydrogen.Comment: 4 pages, 1 fi

Excitation spectra of a 3He impurity on 4He clusters

The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of a single 3He atom bound to a cluster with N 4He atoms, with the aim of establishing the most adequate filling ordering of single-fermion orbits to the mixed clusters with a large number of 3He atoms. The resulting ordering looks like the rotational spectrum of a diatomic molecule, being classified only by the angular momentum of the level, although vibrational-like excitations appear at higher energies for sufficiently large N

Proof for an upper bound in fixed-node Monte Carlo for lattice fermions

We justify a recently proposed prescription for performing Green Function Monte Carlo calculations on systems of lattice fermions, by which one is able to avoid the sign problem. We generalize the prescription such that it can also be used for problems with hopping terms of different signs. We prove that the effective Hamiltonian, used in this method, leads to an upper bound for the ground-state energy of the real Hamiltonian, and we illustrate the effectiveness of the method on small systems.Comment: 14 pages in revtex v3.0, no figure

Condensate fraction in liquid 4He at zero temperature

We present results of the one-body density matrix (OBDM) and the condensate fraction n_0 of liquid 4He calculated at zero temperature by means of the Path Integral Ground State Monte Carlo method. This technique allows to generate a highly accurate approximation for the ground state wave function Psi_0 in a totally model-independent way, that depends only on the Hamiltonian of the system and on the symmetry properties of Psi_0. With this unbiased estimation of the OBDM, we obtain precise results for the condensate fraction n_0 and the kinetic energy K of the system. The dependence of n_0 with the pressure shows an excellent agreement of our results with recent experimental measurements. Above the melting pressure, overpressurized liquid 4He shows a small condensate fraction that has dropped to 0.8% at the highest pressure of p = 87 bar.Comment: 12 pages. 4 figures. Accepted for publication on "Journal of Low Temperature Physics

The Debye-Waller Factor in solid 3He and 4He

The Debye-Waller factor and the mean-squared displacement from lattice sites for solid 3He and 4He were calculated with Path Integral Monte Carlo at temperatures between 5 K and 35 K, and densities between 38 nm^(-3) and 67 nm^(-3). It was found that the mean-squared displacement exhibits finite-size scaling consistent with a crossover between the quantum and classical limits of N^(-2/3) and N^(-1/3), respectively. The temperature dependence appears to be T^3, different than expected from harmonic theory. An anisotropic k^4 term was also observed in the Debye-Waller factor, indicating the presence of non-Gaussian corrections to the density distribution around lattice sites. Our results, extrapolated to the thermodynamic limit, agree well with recent values from scattering experiments.Comment: 5 figure

Hydrogen-Helium Mixtures at High Pressure

The properties of hydrogen-helium mixtures at high pressure are crucial to address important questions about the interior of Giant planets e.g. whether Jupiter has a rocky core and did it emerge via core accretion? Using path integral Monte Carlo simulations, we study the properties of these mixtures as a function of temperature, density and composition. The equation of state is calculated and compared to chemical models. We probe the accuracy of the ideal mixing approximation commonly used in such models. Finally, we discuss the structure of the liquid in terms of pair correlation functions.Comment: Proceedings article of the 5th Conference on Cryocrystals and Quantum Crystals in Wroclaw, Poland, submitted to J. Low. Temp. Phys. (2004

Quantum Monte Carlo treatment of elastic exciton-exciton scattering

We calculate cross sections for low energy elastic exciton-exciton scattering within the effective mass approximation. Unlike previous theoretical approaches, we give a complete, non-perturbative treatment of the four-particle scattering problem. Diffusion Monte Carlo is used to calculate the essentially exact energies of scattering states, from which phase shifts are determined. For the case of equal-mass electrons and holes, which is equivalent to positronium-positronium scattering, we find a_s = 2.1 a_x for scattering of singlet-excitons and a_s= 1.5 a_x for triplet-excitons, where a_x is the excitonic radius. The spin dependence of the cross sections arises from the spatial exchange symmetry of the scattering wavefunctions. A significant triplet-triplet to singlet-singlet scattering process is found, which is similar to reported effects in recent experiments and theory for excitons in quantum wells. We also show that the scattering length can change sign and diverge for some values of the mass ratio m_h/m_e, an effect not seen in previous perturbative treatments.Comment: 6 pages, 6 figures. Revision has updated figures, improved paper structure, some minor correction

Improved tensor-product expansions for the two-particle density matrix

We present a new density-matrix functional within the recently introduced framework for tensor-product expansions of the two-particle density matrix. It performs well both for the homogeneous electron gas as well as atoms. For the homogeneous electron gas, it performs significantly better than all previous density-matrix functionals, becoming very accurate for high densities and outperforming Hartree-Fock at metallic valence electron densities. For isolated atoms and ions, it is on a par with previous density-matrix functionals and generalized gradient approximations to density-functional theory. We also present analytic results for the correlation energy in the low density limit of the free electron gas for a broad class of such functionals.Comment: 4 pages, 2 figure

Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals

We report diffusion quantum Monte Carlo calculations of three-dimensional Wigner crystals in the density range r_s=100-150. We have tested different types of orbital for use in the approximate wave functions but none improve upon the simple Gaussian form. The Gaussian exponents are optimized by directly minimizing the diffusion quantum Monte Carlo energy. We have carefully investigated and sought to minimize the potential biases in our Monte Carlo results. We conclude that the uniform electron gas undergoes a transition from a ferromagnetic fluid to a body-centered-cubic Wigner crystal at r_s=106+/-1. The diffusion quantum Monte Carlo results are compared with those from Hartree-Fock and Hartree theory in order to understand the role played by exchange and correlation in Wigner crystals. We also study "floating" Wigner crystals and give results for their pair-correlation functions