2008•arXiv (Cornell University)Open access

Restricted Open-Shell Kohn-Sham Theory IV: Expressions for N Unpaired Electrons

Marius Schulte, Irmgard Frank

Abstract

We present an energy expression for restricted open-shell Kohn-Sham theory for N unpaired electrons and single-electron operators for all multiplets formed from up to five 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.

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Key concepts: Unpaired electron, Kohn–Sham equations, Electron, Open shell, Shell (structure), Physics, Spin (aerodynamics), Symmetry (geometry)