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Electronic density‐matrix algorithm for nonadiabatic couplings in molecular dynamics simulations
Author(s) -
Tommasini M.,
Chernyak V.,
Mukamel S.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1528
Subject(s) - density matrix , molecular dynamics , trajectory , matrix (chemical analysis) , quantum , dynamics (music) , statistical physics , physics , electronic structure , quantum mechanics , chemistry , chromatography , acoustics
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 configuration. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001