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: 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.
3 More- Received 12 July 2018
DOI:https://doi.org/10.1103/PhysRevE.98.043204
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