Elimination of unoccupied state summations in it ab initio self-energy calculations for large supercells

R.W. Godby, L. Reining, G. Onida

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We present a new method for the computation of self-energy corrections in large supercells. It eliminates the explicit summation over unoccupied states, and uses an iterative scheme based on an expansion of the Green's function around a set of reference energies. This improves the scaling of the computational time from the fourth to the third power of the number of atoms for both the inverse dielectric matrix and the self-energy, yielding improved efficiency for 8 or more silicon atoms per unit cell.
Original languageEnglish
Pages (from-to)R4301-R4304
JournalPhysical Review B
Issue number8
Publication statusPublished - 15 Aug 1997

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© 1997 American Physical Society. Published in Physical Review B and uploaded in accordance with the publisher's self archiving policy.

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