Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements

被引:76
|
作者
Militzer, Burkhard [1 ,2 ]
Driver, Kevin P. [1 ]
机构
[1] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA
关键词
MOLECULAR-DYNAMICS; SHOCK COMPRESSION; SILICON; CHEMISTRY; WAVE; EQUILIBRATION; METALLIZATION; MATTER; WARM;
D O I
10.1103/PhysRevLett.115.176403
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We extend the applicability range of fermionic path integral Monte Carlo simulations to heavier elements and lower temperatures by introducing various localized nodal surfaces. Hartree-Fock nodes yield the most accurate prediction for pressure and internal energy, which we combine with the results from density functional molecular dynamics simulations to obtain a consistent equation of state for hot, dense silicon under plasma conditions and in the regime of warm dense matter (2.3-8.6 gcm(-3), 5.0x10(5) - 1.3x10(8) K). The shock Hugoniot curve is derived and the structure of the fluid is characterized with various pair correlation functions.
引用
收藏
页数:6
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