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Abstract: The calculation of quasi-particle spectra based on the GW approximation isextended to systems of hundreds of atoms, thus expanding the size range ofcurrent approaches by more than one order of magnitude. This is achievedthrough an optimal strategy, based on the use of Wannier-like orbitals, forevaluating the polarization propagator. Our method is validated by calculatingthe vertical ionization energies of the benzene molecule and the band structureof crystalline silicon. Its potentials are then demonstrated by addressing thequasi-particle spectrum of a model structure of vitreous silica, as well as ofthe tetraphenylporphyrin molecule.



Autor: P. Umari, Geoffrey Stenuit, Stefano Baroni

Fuente: https://arxiv.org/







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