Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach

Deslippe, Jack and Samsonidze, Georgy and Jain, Manish and Cohen, Marvin L and Louie, Steven G (2013) Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach. In: Physical Review B, 87 (16). 165124_1-165124_6.

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Abstract

Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the large number of empty orbitals required to converge the electron self-energy. We propose a scheme to reduce the summation over empty states by the use of a modified static remainder approximation, which is simple to implement and yields accurate self-energies for both bulk and molecular systems requiring a small fraction of the typical number of empty orbitals.

Item Type:	Journal Article
Publication:	Physical Review B
Publisher:	American Physical Society
Additional Information:	Copyright of this article belongs to American Physical Society.
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	30 May 2013 11:13
Last Modified:	30 May 2013 11:13
URI:	http://eprints.iisc.ac.in/id/eprint/46598

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