Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories
The Journal of Chemical Physics2000Vol. 112(8), pp. 3572–3579
Citations Over TimeTop 10% of 2000 papers
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.
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