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• W2741336007 abstract "The quaternionic formulation of the time-reversal invariant quasirelativistic Kohn-Sham equations with exact Hartree-Fock exchange leads to hypercomplex one-component equations with half of the dimension compared to the original two-component problem. The combination of the quaternionic equations with point group symmetry exploitation for D2h and its subgroups by construction of corepresentations leads to quaternionic, complex, or real algorithms depending on the structure of the point group. In this work, the quaternionic approach with point group symmetry exploitation of the relativistic four-component Dirac-Hartree-Fock theory by Saue and Jensen [J. Chem. Phys. 111, 6211 (1999)] will be adopted to the quasirelativistic two-component Kohn-Sham scheme for closed-shell systems. The implementation in the program system TURBOMOLE is applied to the large lead cluster Pb56 as a test case." @default.
• W2741336007 created "2017-08-08" @default.
• W2741336007 creator A5050045198 @default.
• W2741336007 date "2017-08-01" @default.
• W2741336007 modified "2023-09-25" @default.
• W2741336007 title "Quaternionic formulation of the two-component Kohn-Sham equations and efficient exploitation of point group symmetry" @default.
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• W2741336007 doi "https://doi.org/10.1063/1.4995614" @default.
• W2741336007 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28789537" @default.
• W2741336007 hasPublicationYear "2017" @default.
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