Accelerating GW calculations with optimal polarizability basis Academic Article

abstract

• AbstractWe present a method for accelerating GW quasiparticle (QP) calculations. This is achieved through the introduction of optimal basis sets for representing polarizability matrices. First the realspace products of Wannier like orbitals are constructed and then optimal basis sets are obtained through singular value decomposition. Our method is validated by calculating the vertical ionization energies of the benzene molecule and the band structure of crystalline silicon. Its potentialities are illustrated by calculating the QP spectrum of a model structure of vitreous silica. Finally, we apply our method for studying the electronic structure properties of a model of quasistoichiometric amorphous silicon nitride and of its point defects.

authors

• Qian, Xiaofeng

published proceedings

• PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

author list (cited authors)

• Umari, P., Qian, X., Marzari, N., Stenuit, G., Giacomazzi, L., & Baroni, S.

citation count

• 15

complete list of authors

• Umari, P||Qian, X||Marzari, N||Stenuit, G||Giacomazzi, L||Baroni, S

publication date

• March 2011

publisher

• Wiley  Publisher

published in

• Physica Status Solidi B: Basic Solid State Physics  Journal

keywords

• Density Functional Theory
• GW Approximation
• Silicon Nitride

Digital Object Identifier (DOI)

• 10.1002/pssb.201046264

start page

• 527

end page

• 536

volume

• 248

issue

• 3

URL

• http://dx.doi.org/10.1002/pssb.201046264