A real-space perturbation theory for electronic correlation

FR Manby*, PJ Knowles

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

10 Citations (Scopus)

Abstract

We introduce a method for treating electronic correlation in which a correlation factor is optimized using Hylleraas variational perturbation theory. The factor is defined by a number of parameters which grows only linearly with system size. We test the theory on two-electron atoms using the shielded-nucleus Hamiltonian at zeroth order, obtaining - 2.9035 a.u. for helium. The convergence of the method is investigated, and energies and intracule densities are compared with accurate variational results. The application of the theory to an N-electron problem with a Hartree-Fock Hamiltonian at zeroth order is discussed. (C) 1999 Elsevier Science B.V. All rights reserved.

Original languageEnglish
Pages (from-to)561-567
Number of pages7
JournalChemical Physics Letters
Volume310
Issue number5-6
Publication statusPublished - 10 Sep 1999

Keywords

  • ATOMS
  • PLESSET MP2-R12 CALCULATIONS
  • TERMS
  • CORRELATION CUSP
  • WAVE-FUNCTIONS
  • CARE
  • COUPLED-CLUSTER

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