Optimized norm-conserving Hartree-Fock pseudopotentials

ORAL

Abstract

We report soft Hartree-Fock based pseudopotentials obtained using the optimized pseudopotential method \footnote{ A.~M.~Rappe, K.~M.~Rabe, E.~Kaxiras, and J.~D.~Joannopoulos, Phys. Rev. B {\bf 41}, 1227 (1990).}. The spurious long range tail due to the non locality of the exchange potential is removed using a self-consistent damping mechanism as employed in exact exchange \footnote{ E.~Engel, A.~H\"ock, R.~N.~Schmid, R.~M.~Dreizler, and N.~Chetty, Phys. Rev. B {\bf 64}, 125111 (2001).} and recent Hartree-Fock pseudopotentials\footnote{J. R. Trail and R. J. Needs, J. Chem. Phys. {\bf 122}, 014112 (2005).}. The binding energies of several dimers computed using these pseudopotentials within a planewave Hartree-Fock code show good agreement with all-electron results.

Authors

  • Eric J. Walter

    College of William and Mary, VA, College of William and Mary

  • Wissam A. Al-Saidi

    College of William and Mary