Linear scaling density matrix real time TDDFT: Propagator unitarity and matrix truncation
نویسندگان
چکیده
منابع مشابه
Density-matrix representation of nonadiabatic couplings in time-dependent density functional „TDDFT... theories
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-d...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4919128