GW calculation of a carbon oxide molecule using an all-electron mixed-basis approach

Soh Ishii, Kaoru Ohno, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

An ab-initio calculation for a carbon oxide molecule using the Green's function approach within the GW approximation was performed. We use an all-electron mixed-basis approach, where one wave function is expanded using both plane waves and atomic orbitals. This approach has an advantage to describe the wave function of a carbon and oxide, compared with a pseudopotential approach requiring higher cutoff energy. Obtaied GW quasiparticle energies are in good agreement with avairable experimental value and previous GW calculation.

Original languageEnglish
Pages (from-to)1411-1413
Number of pages3
JournalMaterials Transactions
Volume45
Issue number5
DOIs
Publication statusPublished - 2004 May

Keywords

  • Carbon oxide
  • Electron affinity
  • Electron correlation
  • First-principles
  • GW approximation
  • Ionization potential

ASJC Scopus subject areas

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

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