Quasirelativistic theory equivalent to fully relativistic theory.
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.
Kutzelnigg
Werner
W
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany. werner.kutzelnigg@ruhr-uni-bochum.de
Liu
Wenjian
W