Density-matrix representation of nonadiabatic couplings in time-dependent density functional „TDDFT... theories
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چکیده
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. © 2000 American Institute of Physics. @S0021-9606~00!01608-1#
منابع مشابه
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تاریخ انتشار 2000