Generalized Foldy-Wouthuysen transformation for relativistic two-component methods : Systematic analysis of two-component Hamiltonians
© 2023 Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 45(2024), 9 vom: 05. Feb., Seite 523-535 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2024
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Foldy-Wouthuysen (FW) transformation exact two-component (X2C) method picture difference error (PDE) relativistic two-component method |
| Zusammenfassung: | © 2023 Wiley Periodicals LLC. The generalized Foldy-Wouthuysen (GFW) transformation was proposed as a generic form that unifies four types of transformations in relativistic two-component methods: unnormalized GFW(UN), and normalized form 1, form 2, and form 3 (GFW(N1), GFW(N2), and GFW(N3)). The GFW transformation covers a wide range of transformations beyond the simple unitary transformation of the Dirac Hamiltonian, allowing for the systematic classification of all existing two-component methods. New two-component methods were also systematically derived based on the GFW transformation. These various two-component methods were applied to hydrogen-like and helium-like ions. Numerical errors in energy were evaluated and classified into four types: the one-electron Hamiltonian approximation, the two-electron operator approximation, the newly defined "picture difference error (PDE)," and the error in determining the transformation, and errors in multi-electron systems were discussed based on this classification |
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| Beschreibung: | Date Revised 09.02.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.27251 |