Equation of state of carbon in the warm dense matter regime from density-functional theory molecular dynamics

J-F. Danel, L. Kazandjian, and R. Piron
Phys. Rev. E 98, 043204 – Published 18 October 2018
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Abstract

We show how orbital-free molecular dynamics can be regarded as the limit of quantum molecular dynamics at high temperature for the calculation of the equation of state of carbon. As a result, we construct an approach that allows to reproduce the quantum molecular dynamics equation of state of carbon at high temperature by combining quantum and orbital-free molecular dynamics. We apply this approach to a wide range of density and temperature conditions of the liquid or plasma state: 30ρ0.8g/cm3, T1 eV. Then we test the sensitivity of the equation of state obtained to the choice of the exchange-correlation functional. We retain the generalized gradient approximation of this functional, corrected to approximately include the influence of temperature, and compare the results obtained to published first-principles calculations and to experimental shock data.

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  • Received 12 July 2018

DOI:https://doi.org/10.1103/PhysRevE.98.043204

©2018 American Physical Society

Physics Subject Headings (PhySH)

  1. Research Areas
Plasma PhysicsCondensed Matter, Materials & Applied Physics

Authors & Affiliations

J-F. Danel, L. Kazandjian, and R. Piron

  • CEA, DAM, DIF, F-91297 Arpajon, France

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Issue

Vol. 98, Iss. 4 — October 2018

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