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Phys. Rev. B 64, 233109 (2001) [4 pages]

Total energy from the many-body perturbation approach with a model spectral function: An application to simple metals

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Takashi Miyake1,2, Ferdi Aryasetiawan1,5, Hiori Kino3,4, and Kiyoyuki Terakura4,5
1Joint Research Center for Atom Technology, Angstrom Technology Partnership, 1-1-4 Higashi, Tsukuba, Ibaraki 305-0046, Japan
2Department of Physics, Tokyo Institute of Technology, 2-12-1 Oh-okayama, Meguro-ku, Tokyo 152-8551, Japan
3Institute for Solid State Physics, University of Tokyo, Kashiwanoha, Kashiwa-shi, Chiba 277-8581, Japan
4Joint Research Center for Atom Technology, AIST, 1-1-4 Higashi, Tsukuba, Ibaraki 305-8562, Japan
5Research Institute for Computational Sciences, AIST, Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan

Received 30 July 2001; published 28 November 2001

We present an application of the ab initio many-body perturbation approach for structural properties of solids. The total energy is calculated from the Galitskii-Migdal formula with a model spectral function whose parameters are determined from the GW method. The scheme is applied to calculate the equilibrium lattice constant and bulk modulus of sodium and aluminum, with good agreement with experiments.


©2001 The American Physical Society

URL: http://link.aps.org/abstract/PRB/v64/e233109
DOI: 10.1103/PhysRevB.64.233109
PACS: 71.20.Dg, 62.20.-x

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