All-electron GW calculation for quasiparticle energies in C60

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. © 2006 The Japan Institute of Metals.