Relaxation in Time-Dependent Current-Density-Functional Theory

2005/08/06 by Roberto D'Agosta, Roberto D’Agosta, Giovanni Vignale · 2 citations
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #Spectroscopy and Quantum Chemical Studies #cond-mat.mes-hall

paper · pdf · doi:10.1103/physrevlett.96.016405

4 pages, 2 figures, Revtex4. Submitted to Physical Review Letters

arxiv created 2005/08/06 · openalex publication_date 2006/01/11 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We apply the time-dependent current-density-functional theory to the study of the relaxation of a closed many-electron system evolving from a nonequilibrium initial state. We show that the self-consistent unitary time evolution generated by the exchange-correlation vector potential irreversibly drives the system to equilibrium. We also show that the energy dissipated in the Kohn-Sham system, i.e., the noninteracting system whose particle and current densities coincide with those of the physical system under study, is related to the entropy production in the real system.

Citations

• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

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• Electrons as probes of dynamics in molecules and clusters: A contribution from Time Dependent Density Functional Theory