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

Cited by in corpus (6)

• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Quantum Monte Carlo study of the Ne atom and the Ne+ ion
• Quantum Monte Carlo, Density Functional Theory, and Pair Potential Studies of Solid Neon
• Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations
• Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials
• Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations