Abstract
The Douglas-Kroll-Hess scheme for treating the Dirac-Kohn-Sham (DKS) problem of relativistic DFT was extended to account for spin-orbit interaction due to the classical Coulomb (Hartree) part of the electron-electron interaction. This allowed for the screening of the nuclear attraction field by the electron density. Several examples were used to illustrate the effect of the new type of corrections to the standard DKS treatment where the transformation to the two-component picture is restricted to the nuclear part of the effective one-electron potential.
| Original language | English |
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| Pages (from-to) | 3997-4012 |
| Number of pages | 16 |
| Journal | Journal of Chemical Physics |
| Volume | 118 |
| Issue number | 9 |
| DOIs | |
| State | Published - 1 Mar 2003 |