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

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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Bibliographic Details
Main Authors: Mingxuan Ma, Yanting Li, Michel Godefroid, Gediminas Gaigalas, Jiguang Li, Jacek Bieroń, Chongyang Chen, Jianguo Wang, Per Jönsson
Format: Article
Language:English
Published: MDPI AG 2024-05-01
Series:Atoms
Subjects:
variational methods
multiconfiguration Dirac–Hartree–Fock
atomic properties
targeted orbitals
non-orthogonal orbital sets
natural orbitals
Online Access:https://www.mdpi.com/2218-2004/12/6/30

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https://www.mdpi.com/2218-2004/12/6/30

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