Accelerating GW calculations with optimal polarizability basis

We present a method for accelerating GW quasi-particle (QP) calculations. This is achieved through the introduction of optimal basis sets for representing polarizability matrices. First the real-space 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 quasi-stoichiometric amorphous silicon nitride and of its point defects. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim


Published in:
Physica Status Solidi B-Basic Solid State Physics, 248, 3, 527-536
Year:
2011
ISSN:
0370-1972
Keywords:
Laboratories:




 Record created 2012-06-29, last modified 2018-01-28


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