Optimal representation of the polarization propagator for large-scale GW calculations

被引：98

作者：

Umari, P. ^{[1
]}

Stenuit, Geoffrey ^{[1
]}

Baroni, Stefano ^{[1
,2
]}

机构：

[1] Sincrotrone Trieste, INFM, CNR, DEMOCRITOS Theory Elettra Grp, I-34012 Trieste, Italy

[2] Scuola Int Super Studi Avanzati, I-34014 Trieste Grignano, Italy

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 20期

关键词：

amorphous semiconductors; band structure; elemental semiconductors; ionisation potential; organic compounds; perturbation theory; quasiparticles; silicon; Wannier functions; wave functions; INITIO MOLECULAR-DYNAMICS; SPACE-TIME METHOD; WANNIER FUNCTIONS; OPTICAL-SPECTRA; GREENS-FUNCTION; SEMICONDUCTORS; EXCITATIONS; INSULATORS; SYSTEMS; ENERGY;

D O I：

10.1103/PhysRevB.79.201104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Quasiparticle calculations based on the GW approximation are enhanced by introducing an optimal basis set for the polarization propagator, based on a Wannier representation of the one-electron wave functions, thus allowing the treatment of substantially larger systems. Our method is validated by calculating the vertical ionization energies of the benzene molecule and the band structure of bulk silicon. Its potentials are then demonstrated by addressing the quasiparticle spectrum of a model structure of vitreous silica, as well as of the tetraphenylporphyrin molecule.

引用

页数：4

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