4.8 Article

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

Journal

PHYSICAL REVIEW LETTERS
Volume 115, Issue 17, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.115.176403

Keywords

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Funding

  1. DOE [DE-SC0010517]

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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.

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