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Path integrals in the theory of condensed helium
One of Feynman`s early applications of path integrals was to superfluid {sup 4}He. He showed that the thermodynamic properties of Bose systems are exactly equivalent to those of a peculiar type ofExpand
The penalty method for random walks with uncertain energies
We generalize the Metropolis et al. random walk algorithm to the situation where the energy is noisy and can only be estimated. Two possible applications are for long range potentials and for mixedExpand
Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations
Using quantum simulation techniques based on either density functional theory or quantum Monte Carlo, we find clear evidence of a first-order transition in liquid hydrogen, between a low conductivityExpand
Fixed-node quantum Monte Carlo for molecules
The ground‐state energies of H2, LiH, Li2, and H2O are calculated by a fixed‐node quantum Monte Carlo method, which is presented in detail. For each molecule, relatively simple trial wave functionsExpand
Nuclear quantum effects and nonlocal exchange-correlation functionals applied to liquid hydrogen at high pressure.
Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange-correlation density functionals (DFs) near molecular dissociation in liquidExpand
The Properties of Hydrogen and Helium Under Extreme Conditions
Hydrogen and helium are the most abundant elements in the Universe. They are also, in principle, the most simple. Nonetheless, they display remarkable properties under extreme conditions of pressureExpand
QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids.
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some modelExpand
Monte Carlo simulation of a many-fermion study
The Metropolis Monte Carlo method is used to sample the square of an antisymmetric wave function composed of a product of a Jastrow wave function and a number of Slater determinants. We calculateExpand