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

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

2012-03-21

arxiv.org/abs/1203.4805v1

Phys. Rev. Lett. 108, 115502 (2012)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevLett.108.115502

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.

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