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Numerical integration of the time evolution operator: Excited‐state dynamics in conjugated molecules
Author(s) -
Mele E. J.,
Socolar J.
Publication year - 1984
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.560260832
Subject(s) - excited state , conjugated system , time evolution , operator (biology) , dynamics (music) , molecule , molecular dynamics , state (computer science) , statistical physics , physics , chemical physics , quantum mechanics , computer science , chemistry , algorithm , nuclear magnetic resonance , biochemistry , repressor , transcription factor , acoustics , gene , polymer
Two simple and manageable schemes for integrating the time evolution operator e − iHt are discussed and applied to study vibronic effects in photoemission and optical excitation of model conjugated molecules.