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• W2898029577 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: $30ensuremath{ge}ensuremath{rho}ensuremath{ge}0.8phantom{rule{0.16em}{0ex}}mathrm{g}/{mathrm{cm}}^{3}, Tensuremath{ge}1$ 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." @default.
• W2898029577 created "2018-10-26" @default.
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• W2898029577 date "2018-10-18" @default.
• W2898029577 modified "2023-10-18" @default.
• W2898029577 title "Equation of state of carbon in the warm dense matter regime from density-functional theory molecular dynamics" @default.
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• W2898029577 doi "https://doi.org/10.1103/physreve.98.043204" @default.
• W2898029577 hasPublicationYear "2018" @default.
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