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Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings
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SYSNO ASEP 0335823 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings Title Optimalizace smíšené kvantově-klasické dynamiky: Vazebné členy z časových derivací a výběr vazebných členů Author(s) Pittner, Jiří (UFCH-W) RID, ORCID
Lischka, H. (AT)
Barbatti, M. (AT)Source Title Chemical Physics. - : Elsevier - ISSN 0301-0104
Roč. 356, 1-3 (2009), s. 147-152Number of pages 6 s. Language eng - English Country NL - Netherlands Keywords mixed-quantum classical dynamics ; non-adiabatic coupling ; molecular dynamics Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA400400810 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000263997700018 DOI 10.1016/j.chemphys.2008.10.013 Annotation The usage of time-derivative non-adiabatic coupling terms and partially coupled time-dependent equations are investigated to accelerate non-adiabatic dynamics simulations at multireference configuration interaction (MRCI) level. The quality of the results and computational costs are compared against non-adiabatic benchmark dynamics calculations using non-adiabatic coupling vectors. In the comparison between the time-derivative couplings and coupling vectors, deviations in the adiabatic population of individual trajectories were observed in regions of rapid variation of the coupling terms. They, however, affected the average adiabatic population to only about 5%. For small multiconfiguration spaces, dynamics with time-derivative Couplings are significantly faster than those with coupling vectors. This relation inverts for larger configuration spaces. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2010
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