Diffusion Monte Carlo study of atomic systems from Li to Ne

Kenta Hongo, Yoshiyuki Kawazoe, Hiroshi Yasuhara

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

A systematic diffusion Monte Carlo (DMC) study of both neutral and charged atomic systems from Li to Ne in the ground state is performed to evaluate the correlation energy (Ec). the ionizution energy (IE), and the electron affinity (EA) of these systems. The present study is based on the fixed-node approximation in which the nodal surfaces of the DMC wavefunction is assumed to be the same as those of the Hartree-Fock wavefunction. The present calculations reproduce 90 ± 7% of the exact value of correlation energy for the cations, 91 ± 3% for the neutral atoms, and 92 ± 2% for the anions, respectively, The theoretical values of IE and EA in the present study are in good agreement with experimental values within an accuracy of 0.3 eV for IF, and 0.1 eV for EA. The variation of Ec and IE with respect to the atomic number Z is interpreted.

Original languageEnglish
Pages (from-to)2612-2616
Number of pages5
JournalMaterials Transactions
Volume47
Issue number11
DOIs
Publication statusPublished - 2006 Nov

Keywords

  • Diffusion Monte Carlo
  • Electron affinity
  • Electron rorrelation
  • Ionization energy

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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