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

Abstract

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.

13 pages, 3 figures

References in corpus (1)

• Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior

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