Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simulations
نویسندگان
چکیده
منابع مشابه
Electronic Density-Matrix Algorithm for Nonadiabatic Couplings in Molecular Dynamics Simulations
Closed expressions for nonadiabatic couplings are derived using the collective electronic oscillators (CEO) algorithm based on the time-dependent Hartree–Fock equations. Analytic derivatives allow the calculation of transition density matrices and potential surfaces at arbitrary nuclear geometries using a molecular dynamics trajectory that only requires a CEO calculation at a single configurati...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2001
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.1528