Solving restricted open-shell equations in excited state molecular dynamics simulations

Jana Friedrichs; Konstantina Damianos; Irmgard Frank

doi:10.1016/j.chemphys.2007.09.035

Solving restricted open-shell equations in excited state molecular dynamics simulations

Jana Friedrichs
, Konstantina Damianos
, Irmgard Frank^*

^*Korrespondierende*r Autor*in für diese Arbeit

Ludwig-Maximilians-Universität München (LMU)

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Abstract

Different approaches to the solution of restricted open-shell equations are summarized and a general implementation for the first excited singlet state in the Car-Parrinello molecular dynamics code (CPMD) is presented. For molecular dynamics simulations where energy conservation is an important criterion, different choices of parameters are necessary depending on the particular chemical situation.

Originalsprache	Englisch
Seiten (von - bis)	17-24
Seitenumfang	8
Fachzeitschrift	Chemical Physics
Jahrgang	347
Ausgabenummer	1-3
Elektronisch veröffentlicht (E-Pub)	1 Okt. 2007
DOIs	https://doi.org/10.1016/j.chemphys.2007.09.035
Publikationsstatus	Veröffentlicht - 23 Mai 2008
Extern publiziert	Ja

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ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie
Physikalische und Theoretische Chemie

Zugriff auf Dokument

10.1016/j.chemphys.2007.09.035

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keywords = "Density functional theory, Ethene, Excited state, Molecular dynamics, Pyrrole, Restricted open-shell theory",

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KW - Ethene

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KW - Molecular dynamics

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