| Autor: |
Kutzelnigg, Werner, Liu, Wenjian |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 12/22/2005, Vol. 123 Issue 24, p241102, 4p, 1 Chart |
| Abstrakt: |
The Dirac operator in a matrix representation in a kinetically balanced basis is transformed to a quasirelativistic Hamiltonian matrix, that has the same electronic eigenstates as the original Dirac matrix. This transformation involves a matrix X, for which an exact identity is derived, and which can be constructed either in a noniterative way or by various iteration schemes, without requiring an expansion parameter. The convergence behavior of five different iteration schemes is studied numerically, with very promising results. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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