The molecular mean-field approach for correlated relativistic calculations

作者：Sikkema Jetze; Visscher Lucas^*; Saue Trond; Ilias Miroslav

来源：Journal of Chemical Physics, 2009, 131(12): 124116.

DOI：10.1063/1.3239505

A new approach for relativistic correlated electron structure calculations is proposed by which a transformation to a two-spinor basis is carried out after solving the four-component relativistic Hartree-Fock equations. The method is shown to be more accurate than approaches that apply an a priori transformation to a two-spinor basis. We also demonstrate how the two-component relativistic calculations with properly transformed two-electron interaction can be simulated at the four-component level by projection techniques, thus allowing an assessment of errors introduced by more approximate schemes.

• 出版日期2009-9-28