GW method with the self-consistent Sternheimer equation

Feliciano Giustino, Marvin L. Cohen, and Steven G. Louie
Phys. Rev. B 81, 115105 – Published 3 March 2010

Abstract

We propose an approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response Sternheimer equations and the noninteracting Green’s function is evaluated by solving inhomogeneous linear systems. The frequency dependence of the screened Coulomb interaction is explicitly taken into account. In order to avoid the singularities of the screened Coulomb interaction the calculations are performed along the imaginary axis, and the results are analytically continued to the real axis through Padé approximants. As a proof of concept we implemented the proposed methodology within the empirical pseudopotential formalism and we validated our implementation using silicon as a test case. We examine the advantages and limitations of our method and describe promising future directions.

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  • Received 17 December 2009

DOI:https://doi.org/10.1103/PhysRevB.81.115105

©2010 American Physical Society

Authors & Affiliations

Feliciano Giustino1,2,3,*, Marvin L. Cohen2,3, and Steven G. Louie2,3

  • 1Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
  • 2Department of Physics, University of California at Berkeley, Berkeley, California 94720, USA
  • 3Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

  • *feliciano.giustino@materials.ox.ac.uk

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Vol. 81, Iss. 11 — 15 March 2010

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