Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations

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W. A. Al-Saidi and E. J. Walter
Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795, USA

A. M. Rappe
The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA

Received 2 August 2007; revised 11 December 2007; published 13 February 2008

Wereport Hartree-Fock (HF)-based pseudopotentials suitable for plane-wave calculations. Unlike typicaleffective core potentials, the present pseudopotentials are finite at theorigin and exhibit rapid convergence in a plane-wave basis; theoptimized pseudopotential method [A. M. Rappe et al., Phys. Rev. B41, 1227 (1990)] improves plane-wave convergence. Norm-conserving HF pseudopotentials arefound to develop long-range non-Coulombic behavior which does not decayfaster than 1/r, and is nonlocal. This behavior, which stemsfrom the nonlocality of the exchange potential, is remedied usinga recently developed self-consistent procedure [J. R. Trail and R.J. Needs, J. Chem. Phys. 122, 014112 (2005)]. The resultingpseudopotentials slightly violate the norm conservation of the core charge.We calculated several atomic properties using these pseudopotentials, and theresults are in good agreement with all-electron HF values. Thedissociation energies, equilibrium bond lengths, and frequencies of vibration ofseveral dimers obtained with these HF pseudopotentials and plane wavesare also in good agreement with all-electron results.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.77.075112
DOI:	10.1103/PhysRevB.77.075112
PACS:	02.70.Ss; 71.15.-m; 31.15.V- 02.70.Ss Quantum Monte Carlo methods 71.15.-m Methods of electronic structure calculations (condensed matter) 31.15.V- Electron correlation calculations for atoms, ions and molecules YEAR: 2008
KEYWORDS:	bond lengths, dissociation energies, HF calculations, pseudopotential methods, vibrational states

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Phys. Rev. B 77, 075112 (2008) [10 pages]

Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations

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A new free weekly publication from APS