Details
| Original language | English |
|---|---|
| Pages (from-to) | 17-24 |
| Number of pages | 8 |
| Journal | Chemical Physics |
| Volume | 347 |
| Issue number | 1-3 |
| Early online date | 1 Oct 2007 |
| Publication status | Published - 23 May 2008 |
| Externally published | Yes |
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.
Keywords
- Density functional theory, Ethene, Excited state, Molecular dynamics, Pyrrole, Restricted open-shell theory
ASJC Scopus subject areas
Sustainable Development Goals
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In: Chemical Physics, Vol. 347, No. 1-3, 23.05.2008, p. 17-24.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Solving restricted open-shell equations in excited state molecular dynamics simulations
AU - Friedrichs, Jana
AU - Damianos, Konstantina
AU - Frank, Irmgard
N1 - Funding Information: Financial support by the Deutsche Forschungsgemeinschaft (SFB 486, ‘Manipulation von Materie auf der Nanometerskala’) and by the excellence cluster ‘Nanosystems Initiative Munich’ is gratefully acknowledged.
PY - 2008/5/23
Y1 - 2008/5/23
N2 - 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.
AB - 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.
KW - Density functional theory
KW - Ethene
KW - Excited state
KW - Molecular dynamics
KW - Pyrrole
KW - Restricted open-shell theory
UR - http://www.scopus.com/inward/record.url?scp=43049162337&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2007.09.035
DO - 10.1016/j.chemphys.2007.09.035
M3 - Article
AN - SCOPUS:43049162337
VL - 347
SP - 17
EP - 24
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 1-3
ER -