Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

Kód výsledku v IS VaVaI

RIV/61388955:_____/09:00335823 - isvavai.cz

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

IAA400400810: Efektivní metody pro ab-initio neadiabatickou molekulovou dynamiku

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chemical Physics

ISSN

0301-0104

e-ISSN

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Svazek periodika

356

Číslo periodika v rámci svazku

1-3

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

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Kód UT WoS článku

000263997700018

EID výsledku v databázi Scopus

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