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

Godby, R.W., Reining, L. and Onida, G. (1997) Elimination of unoccupied state summations in it ab initio self-energy calculations for large supercells. Physical Review B (PRB). R4301-R4304. ISSN 1098-0121

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Abstract

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.

Item Type: Article
Copyright, Publisher and Additional Information: © 1997 American Physical Society. Published in Physical Review B and uploaded in accordance with the publisher's self archiving policy.
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 25 Sep 2008 15:04
Last Modified: 17 Oct 2013 14:41
Published Version: http://dx.doi.org/10.1103/PhysRevB.56.R4301
Status: Published
Refereed: Yes
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/3996

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