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

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

Autoren

  • Jana Friedrichs
  • Konstantina Damianos
  • Irmgard Frank

Externe Organisationen

  • Ludwig-Maximilians-Universität München (LMU)
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Seiten (von - bis)17-24
Seitenumfang8
FachzeitschriftChemical Physics
Jahrgang347
Ausgabenummer1-3
Frühes Online-Datum1 Okt. 2007
PublikationsstatusVeröffentlicht - 23 Mai 2008
Extern publiziertJa

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.

ASJC Scopus Sachgebiete

Ziele für nachhaltige Entwicklung

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Solving restricted open-shell equations in excited state molecular dynamics simulations. / Friedrichs, Jana; Damianos, Konstantina; Frank, Irmgard.
in: Chemical Physics, Jahrgang 347, Nr. 1-3, 23.05.2008, S. 17-24.

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

Friedrichs J, Damianos K, Frank I. Solving restricted open-shell equations in excited state molecular dynamics simulations. Chemical Physics. 2008 Mai 23;347(1-3):17-24. Epub 2007 Okt 1. doi: 10.1016/j.chemphys.2007.09.035
Friedrichs, Jana ; Damianos, Konstantina ; Frank, Irmgard. / Solving restricted open-shell equations in excited state molecular dynamics simulations. in: Chemical Physics. 2008 ; Jahrgang 347, Nr. 1-3. S. 17-24.
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