We present a 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 eight or more silicon atoms per unit cell.

Elimination of unoccupied-state summations in ab initio self-energy calculations for large supercells / L. Reining, G. Onida, R. Godby. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 56:8(1997), pp. R4301-R4304.

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

G. Onida
Secondo
;
1997

Abstract

We present a 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 eight or more silicon atoms per unit cell.
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/192221
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