Bridging the size gap between density-functional and many-body perturbation theory

2008/11/10 by Paolo Umari, Umari, P., Stenuit, Geoffrey +1
Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Thermodynamics and Statistical Mechanics #Cold Atom Physics and Bose-Einstein Condensates #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.0811.1453

openalex publication_date 2008/11/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an optimal strategy, based on the use of Wannier-like orbitals, for evaluating the polarization propagator. Our method is validated by calculating the vertical ionization energies of the benzene molecule and the band structure of crystalline silicon. Its potentials are then demonstrated by addressing the quasi-particle spectrum of a model structure of vitreous silica, as well as of the tetraphenylporphyrin molecule.

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