2007/12/11 by W. A. Al-Saidi, E. J. Walter, Eric J. Walter +2 · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Quantum Mechanics and Non-Hermitian Physics #Surface and Thin Film Phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.77.075112
published as Phys. Rev. B 77, 075112 (2008) · To be published in Phys. Rev. B
arxiv created 2007/12/11 · openalex publication_date 2008/02/13 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
We report Hartree-Fock (HF)-based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis; the optimized pseudopotential method [A. M. Rappe et al., Phys. Rev. B 41, 1227 (1990)] improves plane-wave convergence. Norm-conserving HF pseudopotentials are found to develop long-range non-Coulombic behavior which does not decay faster than 1∕r, and is nonlocal. This behavior, which stems from the nonlocality of the exchange potential, is remedied using a recently developed self-consistent procedure [J. R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005)]. The resulting pseudopotentials slightly violate the norm conservation of the core charge. We calculated several atomic properties using these pseudopotentials, and the results are in good agreement with all-electron HF values. The dissociation energies, equilibrium bond lengths, and frequencies of vibration of several dimers obtained with these HF pseudopotentials and plane waves are also in good agreement with all-electron results.