GW quasiparticle spectra from occupied states only
By Paolo Umari, G. Stenuit, Stefano Baroni. 2009
150 citations recorded by the source corpus.
We introduce a method that allows for the calculation of quasi-particle 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.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering
View Paper: https://www.semanticscholar.org/paper/924f4fc7ca88ea74c7be6ab454965733260c5c22
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In Atomic and Molecular Physics, and Optics
In Electrical and Electronic Engineering
Citations in the corpus
- GW method and Bethe–Salpeter equation for calculating electronic excitations (2016, background): “with localized Wannier-type orbitals to represent the polarizability.(92,93) In the approaches by Galli, Giustino and Umari et al.”