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|a 10.1002/jcc.27251
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|a eng
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|a Inoue, Nobuki
|e verfasserin
|4 aut
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|a Generalized Foldy-Wouthuysen transformation for relativistic two-component methods
|b Systematic analysis of two-component Hamiltonians
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|c 2024
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 09.02.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2023 Wiley Periodicals LLC.
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|a 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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|a Journal Article
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|a Foldy-Wouthuysen (FW) transformation
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| 650 |
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|a exact two-component (X2C) method
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| 650 |
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|a picture difference error (PDE)
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| 650 |
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|a relativistic two-component method
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| 700 |
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|a Watanabe, Yoshihiro
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Nakano, Haruyuki
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 45(2024), 9 vom: 05. Feb., Seite 523-535
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:45
|g year:2024
|g number:9
|g day:05
|g month:02
|g pages:523-535
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|u http://dx.doi.org/10.1002/jcc.27251
|3 Volltext
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