Obtaining stable solutions of the optimized-effective-potential method in the basis set representation

Julio J. Fernandez*, Christian Kollmar, Michael Filatov

*Corresponding author for this work

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Abstract

Equations of the optimized-effective-potential method in a basis set representation are solved with the use of the incomplete Cholesky decomposition technique. The resulting local potential is expanded in terms of the products of occupied and virtual Kohn-Sham orbitals thus avoiding the use of auxiliary basis sets. It is demonstrated that, for a sufficiently large orbital basis set satisfying the condition of linear dependence of these products, stable and numerically accurate solutions of the OEP method can be obtained with the use of the suggested computational approach.

Original languageEnglish
Article number022508
Pages (from-to)022508-1-022508-6
Number of pages6
JournalPhysical Review A
Volume82
Issue number2
DOIs
Publication statusPublished - 12-Aug-2010

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • HARTREE-FOCK ENERGIES
  • MOLECULAR CALCULATIONS
  • APPROXIMATIONS
  • EQUATION
  • ATOMS

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