Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma

We show that using complex, spin-restricted orbitals in Kohn-Sham (KS) density functional theory allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS) orbitals. We further show that the real part of a complex RKS (CRKS) densit...

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Veröffentlicht in:	Physical review letters 2019-09, Vol.123 (11), p.1, Article 113001
Hauptverfasser:	Lee, Joonho, Bertels, Luke W., Small, David W., Head-Gordon, Martin
Format:	Artikel
Sprache:	eng
Schlagworte:	ATOMIC AND MOLECULAR PHYSICS Charge density Density functional theory Electron correlation calculations for atoms & ions Electronic structure of atoms & molecules Orbitals Symmetry
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