Maximally localized Wannier functions for GW quasiparticles

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D. R. Hamann^1,2 and David Vanderbilt¹
¹Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA
²Mat-Sim Research LLC, P.O. Box 742, Murray Hill, New Jersey, 07974, USA

Received 19 October 2008; published 13 January 2009

Wereview the formalisms of the self-consistent GW approximation to many-bodyperturbation theory and of the generation of optimally localized Wannierfunctions from groups of energy bands. We show that thequasiparticle Bloch wave functions from such GW calculations can beused within this Wannier framework. These Wannier functions can beused to interpolate the many-body band structure from the coarsemesh of Brillouin-zone points on which it is known fromthe initial calculation to the usual symmetry lines, and wedemonstrate that this procedure is accurate and efficient for theself-consistent GW band structure. The resemblance of these Wannier functionsto the bond orbitals discussed in the chemical community ledus to expect differences between density-functional and many-body functions thatcould be qualitatively interpreted. However, the differences proved to beminimal in the cases studied. Detailed results are presented forSrTiO₃ and solid argon.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.79.045109
DOI:	10.1103/PhysRevB.79.045109
PACS:	71.10.-w; 71.15.Ap 71.10.-w Theories and models of many electron systems in condensed matter 71.15.Ap Basis sets and related methodology (condensed matter electronic structure) YEAR: 2009
KEYWORDS:	argon, Brillouin zones, density functional theory, Green's function methods, perturbation theory, quasiparticles, strontium compounds, Wannier functions

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