We introduce a method that allows for the calculation of quasiparticle spectra in the GW approximation, yet avoiding any explicit reference to empty one-electron states. This is achieved by expressing the irreducible polarizability operator and the self-energy operator through a set of linear response equations, which are solved using a Lanczos-chain algorithm. We first validate our approach by calculating the vertical ionization energies of the benzene molecule and then show its potential by addressing the spectrum of a large molecule such as free-base tetraphenylporphyrin.

GW quasiparticle spectra from occupied states only / Umari, P.; Stenuit, G.; Baroni, S.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 81:11(2010), pp. 1-5. [10.1103/PhysRevB.81.115104]

GW quasiparticle spectra from occupied states only

Baroni, S.
2010-01-01

Abstract

We introduce a method that allows for the calculation of quasiparticle spectra in the GW approximation, yet avoiding any explicit reference to empty one-electron states. This is achieved by expressing the irreducible polarizability operator and the self-energy operator through a set of linear response equations, which are solved using a Lanczos-chain algorithm. We first validate our approach by calculating the vertical ionization energies of the benzene molecule and then show its potential by addressing the spectrum of a large molecule such as free-base tetraphenylporphyrin.
2010
81
11
1
5
Umari, P.; Stenuit, G.; Baroni, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16149
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