Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne

Wim Klopper*, Rafal A. Bachorz, David P. Tew, Christof Haettig

*Corresponding author for this work

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

29 Citations (Scopus)

Abstract

Recent advances in coupled-cluster methods for the treatment of electron correlation in atoms (and molecules) have now made possible the computation of the ionization potentials and electron affinities of the atoms H through Ne with a mean absolute deviation of 0.35 meV with respect to experimental data. In this article, coupled-cluster wave functions are parametrized using orbital and Slater-type geminal basis functions. Many-body electron interactions are accounted for through connected quintuple excitations, and relativistic effects (spin-orbit as well as scalar) and diagonal Born-Oppenheimer corrections are included.

Original languageEnglish
Article number022503
Number of pages6
JournalPhysical Review A: Atomic, Molecular and Optical Physics
Volume81
Issue number2
DOIs
Publication statusPublished - Feb 2010

Keywords

  • ZETA BASIS-SETS
  • CLUSTER CORRELATION ENERGIES
  • HARTREE-FOCK
  • CORE-VALENCE
  • PHOTODETACHMENT
  • EXCITATIONS
  • HELIUM
  • STATE
  • CUSP
  • AR

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