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

2005/05/01 by J. R. Trail, R. J. Needs · 181 citations
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Diffusion #Function (biology) #Monte Carlo method #Nuclear physics research studies #Quantum #Quantum Monte Carlo #Relativistic quantum chemistry #Thermodynamic and Structural Properties of Metals and Alloys #Wave function #cond-mat.mtrl-sci #physics.chem-ph

paper · pdf · doi:10.1063/1.1888569

published in The Journal of Chemical Physics 122(17), 174109 (American Institute of Physics) · 13 pages, 3 figures

openalex publication_date 2005/05/01 · arxiv created 2009/09/30 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials) and spin-orbit operators for the atoms H to Ba and Lu to Hg. We remove the unphysical extremely nonlocal behavior 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.

Citations

• Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
• Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
• Norm-conserving Hartree–Fock pseudopotentials and their asymptotic behavior

Cited by

• Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations