Article (Scientific journals)
On the fly quantum dynamics of electronic and nuclear wave packets
Komarova, Ksenia G.; Remacle, Françoise; Levine, Raphaël David
2018In Chemical Physics Letters, 699, p. 155-161
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Keywords :
Discrete variable representations; Finite difference approximations; Grid computations; Non-adiabatic coupling; Post Born-Oppenheimer; Electronic states; Excited states; Finite difference method; Lithium compounds; Quantum theory; Born-Oppenheimer; Discrete variable representation; GRID computation; Dynamics
Abstract :
[en] Multielectronic states quantum dynamics on a grid is described in a manner motivated by on the fly classical trajectory computations. Non stationary electronic states are prepared by a few cycle laser pulse. The nuclei respond and begin moving. We solve the time dependent Schrödinger equation for the electronic and nuclear dynamics for excitation from the ground electronic state. A satisfactory accuracy is possible using a localized description on a discrete grid. This enables computing on the fly for both the nuclear and electronic dynamics including non-adiabatic couplings. Attosecond dynamics in LiH is used as an example. © 2018 Elsevier B.V.
Disciplines :
Chemistry
Author, co-author :
Komarova, Ksenia G.;  The Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel
Remacle, Françoise  ;  Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique
Levine, Raphaël David;  The Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel, Department of Molecular and Medical Pharmacology, David Geffen School of Medicine and Department of Chemistry and Biochemistry, University of California, Los Angeles, CA, United States
Language :
English
Title :
On the fly quantum dynamics of electronic and nuclear wave packets
Publication date :
2018
Journal title :
Chemical Physics Letters
ISSN :
0009-2614
Publisher :
Elsevier B.V.
Volume :
699
Pages :
155-161
Peer reviewed :
Peer Reviewed verified by ORBi
Name of the research project :
Basic Energy Sciences (BES) program
Funders :
DOE - United States. Department of Energy [US-OR]
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]
FRFC - Fonds de la Recherche Fondamentale Collective [BE]
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