The GW approximation: Theory and application to YH[sub 3]

Miyake, Takashi; Aryasetiawan, Ferdi; Kino, Hiori; Terakura, Kiyoyuki
May 2000
AIP Conference Proceedings;2000, Vol. 514 Issue 1, p85
Academic Journal
Ab initio calculations of excited state properties of solids have become feasible with a steady increase in computing power. A suitable method for studying excited-state properties of extended systems is the Green function method which requires knowledge of the self-energy operator. A simple and fruitfull approximation to the self-energy beyond the Hartree-Fock approximation that takes into account screening is the GW approximation (GWA). It has been found to be successful in describing quasiparticle energies in a wide range of systems. Despite its success, there are some theoretical difficulties. The GWA has been found to be inadequate for describing satellite structures and self-consistent GW calculations tend to worsen the good agreement with experiment. Recent development beyond the GWA to improve the satellite description as well as the self-consistency issue will be discussed. As an application of the GWA we consider YH[sub 3]. Metal hydrides show a reversible metal-insulator transition in the visible range, making them attractive for optical switch. Density-functional calculations give incorrectly a metallic state unless we assume a complicated structure but GW calculations suggests that YH[sub 3] is a normal insulator. © 2000 American Institute of Physics.


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