Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg

Details Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg

2009-09-30

arxiv.org/abs/0909.5503v1

J. Chem. Phys. 122, 174109 (2005)

Physics

Condensed Matter

Materials Science

13 pages, 3 figures

Scientific paper

10.1063/1.1888569

We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials or AREPs) and spin-orbit operators for the atoms H to Ba and Lu to Hg. We remove the unphysical extremely non-local behaviour resulting from the exchange interaction in a controlled manner, and represent the resulting pseudopotentials in an analytic form suitable for use within standard quantum chemistry codes. These pseudopotentials are suitable for use within Hartree-Fock and correlated wave function methods, including diffusion quantum Monte Carlo calculations.

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