GW quasi-particle spectra from occupied states only

Abstract

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.

4 pages, 3 figures

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Turbo charging time-dependent density-functional theory with Lanczos chains
• GW method with the self-consistent Sternheimer equation

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