Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories
- 22 February 2000
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 112 (8) , 3572-3579
- https://doi.org/10.1063/1.480511
Abstract
Closed expressions for nonadiabatic coupling between the ground and an excited electronic state of a molecule are derived by representing the time-dependent density functional (TDDFT) equations in a form of classical dynamics for the Kohn-Sham (KS) single-electron density matrix. Applicability of Krylov-space-type fast algorithms to nonadiabatic TDDFT as well as the representivity of the time-dependent charge density of a driven system are discussed.This publication has 16 references indexed in Scilit:
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