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

نویسندگان

  • Burkhard Militzer
  • Kevin P Driver
چکیده

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 (2.3-18.6  g cm(-3), 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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عنوان ژورنال:
  • Physical review letters

دوره 115 17  شماره 

صفحات  -

تاریخ انتشار 2015