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Dissipative time dependent density functional theory

The simplest density functional theory due to Thomas, Fermi, Dirac and Weizsacker is employed to describe the non-equilibrium thermodynamic evolution of an electron gas. The temperature effect is introduced via the Fermi-Dirac entropy, while the irreversible dynamics is described by a nonlinear diffusion equation. A dissipative Kohn-Sham equation is also proposed, which improves the Thomas-Fermi-Weizsacker kinetic functional.

preprint2015arXivOpen access
R. Tsekov
physics.chem-phquant-ph
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R. Tsekov

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