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

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Keywords: C₆₀, all electron ab initio calculation, GW approximation, quasiparticle

JOURNAL FREE ACCESS

2006 Volume 47 Issue 11 Pages 2620-2623

DOI https://doi.org/10.2320/matertrans.47.2620

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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.

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