Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework

Autor:	Stanislav Komorovský, Elena Malkin, Olga L. Malkina, Michal Repiský, Vladimir G. Malkin
Rok vydání:	2010
Předmět:	Physics Matrix (mathematics) Basis (linear algebra) Four component Quantum mechanics Dirac (software) General Physics and Astronomy Kohn–Sham equations Physical and Theoretical Chemistry
Zdroj:	Chemical Physics Letters. 488:94-97
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2010.01.077
Popis:	A relativistic four-component density functional approach based on the use of a restricted kinetically balanced basis (mDKS-RKB) is applied for calculations of electronic g-tensors. The reported approach includes spin-polarization using non-collinear spin-density exchange–correlation functionals in the unrestricted fashion. Benchmark relativistic calculations have been carried out for a few Mo and W complexes demonstrating reliability and efficiency of the implemented approach. The method provides an attractive alternative to existing approximate two-component methods with transformed Hamiltonians for relativistic calculations of electronic g-tensors of heavy-atom systems. In particular, no picture-change effects arise for property calculations.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5ec84dda2e23e1d093b105a45dcf2342 https://doi.org/10.1016/j.cplett.2010.01.077 Zobrazit plný text záznamu Full Text from ScienceDirect