Open AccessExact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF
Author(s) -
Adam Grofe,
Jiali Gao,
Xiaosong Li
Publication year - 2021
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0054227
Subject(s) - wave function , physics , angular momentum , symmetry (geometry) , quantum mechanics , angular momentum operator , total angular momentum quantum number , symmetry breaking , degenerate energy levels , relaxation (psychology) , hartree–fock method , excited state , angular momentum coupling , mathematics , geometry , psychology , social psychology