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Home  >  Journal list  >  MATERIALS TRANSACTIONS  >  Vol.47  No.11 (2006)  >  pp.2620-2623

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All-Electron GW Calculation for Quasiparticle Energies in C60

Hitoshi Adachi1), Soh Ishii2), Kaoru Ohno2), Kyoko Ichinoseki3) and Yoshiyuki Kawazoe3)
1) Hitachi East Japan Solutions
2) Department of Physics, Yokohama National University
3) Institute for Materials Research, Tohoku University

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.

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

Received: July 10, 2006
Accepted: October 03, 2006 , Published online: November 15, 2006
Copyright (c) 2006 The Japan Institute of Metals



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