Natural Orbitals and Targeted Non-Orthogonal Orbital Sets for Atomic Hyperfine Structure Multiconfiguration Calculations

Hyperfine structure constants have many applications, but are often hard to calculate accurately due to large and canceling contributions from different terms of the hyperfine interaction operator, and also from different closed and spherically symmetric core subshells that break up due to electron...

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Detalhes bibliográficos

Principais autores:	Mingxuan Ma, Yanting Li, Michel Godefroid, Gediminas Gaigalas, Jiguang Li, Jacek Bieroń, Chongyang Chen, Jianguo Wang, Per Jönsson
Formato:	Artigo
Idioma:	Inglês
Publicado em:	MDPI AG 2024-05-01
coleção:	Atoms
Assuntos:	variational methods multiconfiguration Dirac–Hartree–Fock atomic properties targeted orbitals non-orthogonal orbital sets natural orbitals
Acesso em linha:	https://www.mdpi.com/2218-2004/12/6/30
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