Literature DB >> 17190548

Time-dependent density-functional theory beyond the adiabatic approximation: insights from a two-electron model system.

C A Ullrich1.   

Abstract

Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential V(xc)(r,t). An exact (i.e., nonadiabatic) extension of the ground-state LDA into the dynamical regime leads to a V(xc)(r,t) with a memory, which causes the electron dynamics to become dissipative. To illustrate and explain this nonadiabatic behavior, this paper studies the dynamics of two interacting electrons on a two-dimensional quantum strip of finite size, comparing TDDFT within and beyond the ALDA with numerical solutions of the two-electron time-dependent Schrodinger equation. It is shown explicitly how dissipation arises through multiple particle-hole excitations, and how the nonadiabatic extension of the ALDA fails for finite systems but becomes correct in the thermodynamic limit.

Entities:  

Year:  2006        PMID: 17190548     DOI: 10.1063/1.2406069

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  Superadiabatic Forces via the Acceleration Gradient in Quantum Many-Body Dynamics.

Authors:  Moritz Brütting; Thomas Trepl; Daniel de Las Heras; Matthias Schmidt
Journal:  Molecules       Date:  2019-10-11       Impact factor: 4.411

  1 in total

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