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

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

1998-03-18

arxiv.org/abs/cond-mat/9803228v1

Phys. Rev. B 56, R4301 (1997)

Physics

Condensed Matter

RevTex, 4 pages, 1 Postscript figure

Scientific paper

10.1103/PhysRevB.56.R4301

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.

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