Projector augmented wave formulation of Hartree-Fock calculations of electronic structure

Xiao Xu and N. A. W. Holzwarth
Phys. Rev. B 81, 245105 – Published 4 June 2010

Abstract

The projector augmented wave (PAW) formalism developed by Blöchl [Phys. Rev. B 50, 17953 (1994)] has been demonstrated to be an accurate and efficient pseudopotential-like scheme for electronic-structure calculations within density-functional theory. We have extended this formalism to treat the integral-differential equations of Hartree-Fock (HF) theory, demonstrating that the PAW-HF method is able to calculate valence energies with the same accuracy as the frozen-core orbital approximation. We show that for some elements, electrons in core states provide significant contributions to the valence exchange energy and we develop schemes for incorporating their effects into the PAW-HF formalism.

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  • Received 19 February 2010

DOI:https://doi.org/10.1103/PhysRevB.81.245105

©2010 American Physical Society

Authors & Affiliations

Xiao Xu* and N. A. W. Holzwarth

  • Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109, USA

  • *xux5@wfu.edu
  • natalie@wfu.edu; http://www.wfu.edu/~natalie/

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Issue

Vol. 81, Iss. 24 — 15 June 2010

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