All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas

TL;DR

This paper introduces an all-electron path integral Monte Carlo method for warm dense matter, successfully applying it to water and carbon plasmas, and demonstrating consistency with DFT-MD across a broad range of conditions.

Contribution

The authors develop an all-electron PIMC method with free-particle nodes, extending simulations to elements with core electrons beyond hydrogen and helium.

Findings

PIMC results agree with DFT-MD for pressures and energies

Method provides a coherent EOS over wide density-temperature range

Extends PIMC applicability to complex elements in warm dense matter

Abstract

We develop an all-electron path integral Monte Carlo (PIMC) method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend PIMC studies beyond hydrogen and helium to elements with core electrons. PIMC pressures, internal energies, and pair-correlation functions compare well with density functional theory molecular dynamics (DFT-MD) at temperatures of (2.5-7.5)$\times10^5$ K and both methods together form a coherent equation of state (EOS) over a density-temperature range of 3--12 g/cm$^3$ and 10$^4$--10$^9$ K.