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

被引：129

作者：

Driver, K. P. ^{[1
]}

Militzer, B. ^{[1
,2
]}

机构：

[1] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA

[2] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW LETTERS | 2012年 / 108卷 / 11期

基金：

美国国家科学基金会;

关键词：

EQUATION-OF-STATE; MOLECULAR-DYNAMICS; HYDROGEN; PROGRESS;

D O I：

10.1103/PhysRevLett.108.115502

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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

引用

页数：4

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