All-electron GW calculation for quasiparticle energies in C60

Hitoshi Adachi, Soh Ishii, Kaoru Ohno, Kyoko Ichinoseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

By carrying out an all-electron GW calculation, we firstly obtain quasiparticle energies of C60 molecule without any experimental information. The amount of computation of GW calculation is propotional to the order of N6 (N = number of electrons) far more than the case of the standard LDA of N3 for such a large system. The GW program code has been parallelized using MPI and actual computaions are performed on several supercomputers within the Nanotechnology-VPN under ITBL environment.

Original languageEnglish
Pages (from-to)2620-2623
Number of pages4
JournalMaterials Transactions
Volume47
Issue number11
DOIs
Publication statusPublished - 2006 Nov

Keywords

  • All electron ab initio calculation
  • C
  • GW approximation
  • Quasiparticle

ASJC Scopus subject areas

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

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