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Lower Semicontinuity of the Universal Functional in Paramagnetic Current-Density Functional Theory.
Kvaal, Simen; Laestadius, Andre; Tellgren, Erik; Helgaker, Trygve.
Afiliación
  • Kvaal S; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
  • Laestadius A; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
  • Tellgren E; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
  • Helgaker T; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
J Phys Chem Lett ; 12(5): 1421-1425, 2021 Feb 11.
Article en En | MEDLINE | ID: mdl-33522817
ABSTRACT
A cornerstone of current-density functional theory (CDFT) in its paramagnetic formulation is proven. After a brief outline of the mathematical structure of CDFT, the lower semicontinuity and expectation-valuedness of the CDFT constrained-search functional is proven, meaning that there is always a minimizing density matrix in the CDFT constrained-search universal density functional. These results place the mathematical framework of CDFT on the same footing as that of standard DFT.

Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2021 Tipo del documento: Article País de afiliación: Noruega

Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2021 Tipo del documento: Article País de afiliación: Noruega