Quasirelativistic theory equivalent to fully relativistic theory

作者：Werner Kutzelnigg, Wenjian Liu · 发表于：The Journal of Chemical Physics · 年份：2005 · DOI：10.1063/1.2137315 · 被引用次数：591 · 研究领域：Advanced Chemical Physics Studies、Magnetism in coordination complexes、Matrix Theory and Algorithms

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.