Quasirelativistic theory equivalent to fully relativistic theory |
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Authors: | Kutzelnigg Werner Liu Wenjian |
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Institution: | Lehrstuhl für Theoretische Chemie, Ruhr-Universit?t Bochum, D-44780 Bochum, Germany. werner.kutzelnigg@ruhr-uni-bochum.de |
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Abstract: | 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. |
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