All-electron GW calculation for quasiparticle energies in C60

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

研究成果: Article査読

3 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2620-2623
ページ数4
ジャーナルMaterials Transactions
47
11
DOI
出版ステータスPublished - 2006 11

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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