Ab initio GW quasiparticle energies of small sodium clusters by an all-electron mixed-basis approach

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

Research output: Contribution to journalArticlepeer-review

40 Citations (Scopus)

Abstract

A state-of-the-art GW calculation is carried out for small sodium clusters, Na2, Na4, Na6, and Na8. The quasiparticle energies are evaluated by employing an ab initio GW code based on an all-electron mixed-basis approach, which uses both plane waves and atomic orbitals as basis functions. The calculated ionization potential and the electron affinity are in excellent agreement with available experimental data. The exchange and correlation parts to the electron self-energy within the GW approximation are presented from the viewpoint of their size dependence. In addition, the effect of the off-diagonal elements of the self-energy corrections to the local-density-approximation exchange-correlation potential is discussed. Na2 and Na8 have a larger energy gap than Na4 and Na6, consistent with the fact that they are magic number clusters.

Original languageEnglish
Article number155104
Pages (from-to)1551041-1551046
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume63
Issue number15
DOIs
Publication statusPublished - 2001

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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