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Ground-state properties of simple elements from GW calculations

Andrey Kutepov, Sergey Y. Savrasov, and Gabriel Kotliar
Phys. Rev. B 80, 041103(R) – Published 17 July 2009

Abstract

A self-consistent implementation of Hedin’s GW perturbation theory is introduced. This finite-temperature method uses Hartree-Fock wave functions obtained with full potential linear augmented plane-wave method to represent Green’s function. With our approach we are able to calculate total energy as a function of the lattice parameter. Ground-state properties calculated for Na, Al, and Si compare well with experimental data.

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  • Received 29 June 2009

DOI:https://doi.org/10.1103/PhysRevB.80.041103

©2009 American Physical Society

Authors & Affiliations

Andrey Kutepov1, Sergey Y. Savrasov1, and Gabriel Kotliar2

  • 1Department of Physics, University of California, Davis, California 95616, USA
  • 2Department of Physics, Rutgers University, Piscataway, New Jersey 08856, USA

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Issue

Vol. 80, Iss. 4 — 15 July 2009

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