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• W2034298885 abstract "Quantum Molecular Dynamics simulations (QMD) based on Density Functional Theory (DFT) are now the tool of choice for describing the properties of matter in the warm dense regime (WDM). Thermodynamic and transport properties can be computed for pure phases and mixtures for a wide range of densities ρ0/10 < ρ < 2 – 5ρ0 (where ρ0 is the normal material density) and temperatures 0 < T < 10 eV. The existence of upper bounds in density and temperature is mainly due to the introduction of orbitals for evaluating the electron kinetic energy in the Kohn-Sham equations. To get rid of this time consuming part of the computation, we propose a model combining, in a consistent way an Orbital Free Density Functional approach based on the Thomas-Fermi approximation of the electron kinetic energy coupled with classical Molecular Dynamics for the ions (referred as OFMD model).Thanks to an efficient numerical scheme, up to thousand of particles can be propagated leading to accurate static and dynamical properties. Simulations on iron up to 5 keV and boron up to 10 times the normal density were performed. A comparison with linear screening theories using Yukawa's potentials was also done. This method bridges the gap between quantum and classical molecular dynamics in the field of hot-dense plasmas. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)" @default.
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• W2034298885 date "2007-07-01" @default.
• W2034298885 modified "2023-09-25" @default.
• W2034298885 title "Properties of Hot Dense Plasmas by Orbital-Free Molecular Dynamics" @default.
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• W2034298885 doi "https://doi.org/10.1002/ctpp.200710037" @default.
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