Avoiding spin contamination and spatial symmetry breaking by exact-exchange-only optimized-effective-potential

Egor Trushin1, Andreas Görling1

  • 1Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstr. 3, D-91058 Erlangen, Germany and Erlangen National High Performance Computing Center (NHR@FAU), Martensstr. 1, D-91058 Erlangen, Germany.

PubMed

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