Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simulations

Authors
Tommasini, M Chernyak, V Mukamel, S
Citation
M. Tommasini et al., Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simulations, INT J QUANT, 85(4-5), 2001, pp. 225-238
Citations number
24
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
85
Issue
4-5
Year of publication
2001
Pages
225 - 238
Database
ISI
SICI code
0020-7608(200111/12)85:4-5<225:EDAFNC>2.0.ZU;2-2
Abstract
Closed expressions for nonadiabatic couplings are derived using the collect ive electronic oscillators (CEO) algorithm based on the time-dependent Hart ree-Fock equations. Analytic derivatives allow the calculation of transitio n density matrices and potential surfaces at arbitrary nuclear geometries u sing a molecular dynamics trajectory that only requires a CEO calculation a t a single configuration. (C) 2001 John Wiley & Sons, Inc.