Pseudoatom molecular dynamics

C. E. Starrett, J. Daligault, and D. Saumon
Phys. Rev. E 91, 013104 – Published 20 January 2015

Abstract

An approach to simulating warm and hot dense matter that combines density-functional-theory-based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The method, which we call pseudoatom molecular dynamics, can be applied to single-component or multicomponent plasmas. It gives equation of state and self-diffusion coefficients with an accuracy comparable to orbital-free molecular dynamics simulations but is computationally much more efficient.

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  • Received 12 August 2014

DOI:https://doi.org/10.1103/PhysRevE.91.013104

©2015 American Physical Society

Authors & Affiliations

C. E. Starrett*, J. Daligault, and D. Saumon

  • Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87545, USA

  • *starrett@lanl.gov

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Vol. 91, Iss. 1 — January 2015

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