Restricted open-shell Kohn-Sham theory: N unpaired electrons

Marius Schulte; Irmgard Frank

doi:10.1016/j.chemphys.2010.05.031

Restricted open-shell Kohn-Sham theory: N unpaired electrons

Marius Schulte
, Irmgard Frank^*

^*Corresponding author for this work

Research Group Frank

Ludwig-Maximilians-Universität München (LMU)

Research output: Contribution to journal › Article › Research › peer review

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.

Original language	English
Pages (from-to)	283-288
Number of pages	6
Journal	Chemical Physics
Volume	373
Issue number	3
E-pub ahead of print	9 Jun 2010
DOIs	https://doi.org/10.1016/j.chemphys.2010.05.031
Publication status	Published - 3 Aug 2010

Keywords

Density functional theory
Molecular dynamics
Open-shell theory
Single-configuration approximation

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.chemphys.2010.05.031

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title = "Restricted open-shell Kohn-Sham theory: N unpaired electrons",

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",

author = "Marius Schulte and Irmgard Frank",

note = "Funding Information: This work was supported by the Deutsche Forschungsgemeinschaft: SFB 486 {\textquoteleft}Manipulation von Materie auf der Nanometerskala{\textquoteright}, SFB 749 {\textquoteleft}Dynamik und Intermediate molekularer Transformationen{\textquoteright}, and the Nanosystems Initiative Munich (NIM). Appendix A ",

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doi = "10.1016/j.chemphys.2010.05.031",

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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 - https://www.scopus.com/pages/publications/77955414413

U2 - 10.1016/j.chemphys.2010.05.031

DO - 10.1016/j.chemphys.2010.05.031

M3 - Article

AN - SCOPUS:77955414413

SN - 0301-0104

VL - 373

SP - 283

EP - 288

JO - Chemical Physics

JF - Chemical Physics

IS - 3

ER -

Restricted open-shell Kohn-Sham theory: N unpaired electrons

Abstract

Keywords

ASJC Scopus subject areas

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