Quantum chemistry with the Douglas-Kroll-Hess approach to relativistic density functional theory: Efficient methods for molecules and materials

摘要: We review the Douglas-Kroll-Hess (DKH) approach to relativistic density functional calculations for molecular systems, also in comparison with other two-component approaches and four-component quantum chemistry methods. The scalar variant of DKH method solving Dirac-Kohn-Sham problem is an efficient procedure treating compounds heavy elements including such complex systems as transition metal clusters, adsorption complexes, solvated actinide compounds. This allows routine all-electron on heavy-element provides a reliable alternative popular approximate strategy based effective core potentials. discuss recent development aimed at treatment spin-orbit interaction well g tensors. Comparison results methods small molecules reveals that, many application problems, can be competitive these more precise procedures.