Journal
PHYSICAL REVIEW B
Volume 79, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.201104
Keywords
amorphous semiconductors; band structure; elemental semiconductors; ionisation potential; organic compounds; perturbation theory; quasiparticles; silicon; Wannier functions; wave functions
Funding
- Italian CNR-INFM Seed Projects scheme
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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.
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