This article describes the variational and fixed-node diffusion quantum Monte Carlo methods
and how they may be used to calculate the properties of many-electron systems. These …

One of Feynman's early applications of path integrals was to superfluid He 4. He showed
that the thermodynamic properties of Bose systems are exactly equivalent to those of a …

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …

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 …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

The essential ideas underlying ab initio path integral molecular dynamics and its efficient
numerical implementation are discussed. In this approach the nuclei are treated as quantum …

We put together a first-principles equation of state (FPEOS) database for matter at extreme
conditions by combining results from path integral Monte Carlo and density functional …

Understanding and designing inertial confinement fusion (ICF) implosions through radiation-
hydrodynamics simulations relies on the accurate knowledge of the equation of state (EOS) …

Abstract Restricted path integral Monte Carlo simulations have been used to calculate the
equilibrium properties of deuterium for two densities: 0.674 and 0.838 g cm− 3 (rs= 2.00 and …

We present a 5-phase equation of state for elemental carbon which addresses a wide range
of density and temperature conditions: 3 g/cc< ρ< 20 g/cc, 0 K< T<∞. The phases …