Details
| Original language | English |
|---|---|
| Pages (from-to) | 283-288 |
| Number of pages | 6 |
| Journal | Chemical Physics |
| Volume | 373 |
| Issue number | 3 |
| Early online date | 9 Jun 2010 |
| Publication status | Published - 3 Aug 2010 |
Abstract
We present an energy expression for restricted open-shell Kohn-Sham theory for N unpaired electrons. It is shown that it is possible to derive an explicit energy expression for all low-spin multiplets of systems that exhibit neither radial nor cylindrical symmetry. The approach was implemented in the CPMD code and tested for iron complexes.
Keywords
- Density functional theory, Molecular dynamics, Open-shell theory, Single-configuration approximation
ASJC Scopus subject areas
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In: Chemical Physics, Vol. 373, No. 3, 03.08.2010, p. 283-288.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Restricted open-shell Kohn-Sham theory
T2 - N unpaired electrons
AU - Schulte, Marius
AU - Frank, Irmgard
N1 - Funding Information: This work was supported by the Deutsche Forschungsgemeinschaft: SFB 486 ‘Manipulation von Materie auf der Nanometerskala’, SFB 749 ‘Dynamik und Intermediate molekularer Transformationen’, and the Nanosystems Initiative Munich (NIM). Appendix A
PY - 2010/8/3
Y1 - 2010/8/3
N2 - We present an energy expression for restricted open-shell Kohn-Sham theory for N unpaired electrons. It is shown that it is possible to derive an explicit energy expression for all low-spin multiplets of systems that exhibit neither radial nor cylindrical symmetry. The approach was implemented in the CPMD code and tested for iron complexes.
AB - We present an energy expression for restricted open-shell Kohn-Sham theory for N unpaired electrons. It is shown that it is possible to derive an explicit energy expression for all low-spin multiplets of systems that exhibit neither radial nor cylindrical symmetry. The approach was implemented in the CPMD code and tested for iron complexes.
KW - Density functional theory
KW - Molecular dynamics
KW - Open-shell theory
KW - Single-configuration approximation
UR - http://www.scopus.com/inward/record.url?scp=77955414413&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2010.05.031
DO - 10.1016/j.chemphys.2010.05.031
M3 - Article
AN - SCOPUS:77955414413
VL - 373
SP - 283
EP - 288
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 3
ER -