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Basis‐set expansion calculations with the Dirac Hamiltonian
Author(s) -
Ishikawa Yasuyuki
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560260835
Subject(s) - hamiltonian (control theory) , spinor , dirac spinor , basis set , hydrogen atom , basis (linear algebra) , dirac equation , dirac (video compression format) , physics , mathematical physics , dirac algebra , quantum mechanics , mathematics , molecule , geometry , group (periodic table) , mathematical optimization , neutrino
Basis‐set expansion calculations with the Dirac one‐electron Hamiltonian often suffer from variational instability. This instability problem is illustrated with the use of the hydrogen atom. The criterion of “balance” in the basis on the expansions of the large and small components of the Dirac 4‐spinors is shown to prevent variational failure.