All-electron GW calculation for quasiparticle energies in C60

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

doi:10.2320/matertrans.47.2620

All-electron GW calculation for quasiparticle energies in C₆₀

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

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	2620-2623
Number of pages	4
Journal	Materials Transactions
Volume	47
Issue number	11
DOIs	https://doi.org/10.2320/matertrans.47.2620
Publication status	Published - 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

Access to Document

10.2320/matertrans.47.2620

Cite this

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AU - Adachi, Hitoshi

AU - Ishii, Soh

AU - Ohno, Kaoru

AU - Ichinoseki, Kyoko

AU - Kawazoe, Yoshiyuki

PY - 2006/11

Y1 - 2006/11

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