Ab initio GW quasiparticle calculation of small alkali-metal clusters

Soh Ishii, Kaoru Ohno, Kaoru Ohno, Kaoru Ohno, Yoshiyuki Kawazoe, Steven G. Louie

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

Quasiparticle energies of small alkali-metal clusters (Lin, Nan, Kn; n = 2,4,6,8) are evaluated from first principles by means of the GW approximation with the generalized plasmon-pole model. An all-electron mixed-basis approach, in which wave function is represented as a linear combination of both plane waves and atomic orbitals, is adopted in the calculation. Obtained quasiparticle energies (ionization potential and electron affinity) are in good agreement with available experimental data.

Original languageEnglish
Article number245109
Pages (from-to)2451091-2451096
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number24
DOIs
Publication statusPublished - 2002 Jun 15

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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    Ishii, S., Ohno, K., Ohno, K., Ohno, K., Kawazoe, Y., & Louie, S. G. (2002). Ab initio GW quasiparticle calculation of small alkali-metal clusters. Physical Review B - Condensed Matter and Materials Physics, 65(24), 2451091-2451096. [245109]. https://doi.org/10.1103/PhysRevB.65.245109