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arXiv · 1510.07278

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

Burkhard Militzer·Kevin P. Driver
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Abstract

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 that 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 (2.3-18.6 g/cm, 5.0*10^5 - 1.3*10^8 K). The shock Hugoniot curve is derived and the structure of the fluid is characterized with various pair correlation functions.

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Burkhard Militzer, Kevin P. Driver. 2015-10-25. Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements. https://arxiv.org/abs/1510.07278

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