English

Stochastic vertex corrections: linear scaling methods for accurate quasiparticle energies

Chemical Physics 2019-08-27 v2 Computational Physics

Abstract

New stochastic approaches for the computation of electronic excitations are developed within the many-body perturbation theory. Three approximations to the electronic self-energy are considered: G0W0G_0W_0, G0W0tcG_0W_0^tc, and G0W0tcΓxG_0W_0^{tc}\Gamma_x. All three methods are formulated in the time domain and the latter two incorporate non-local vertex corrections. In case of G0W0tcΓxG_0W_0^{tc}\Gamma_x, the vertex corrections are included both in the screened Coulomb interaction and in the expression for the self-energy. The implementation of the three approximations is verified by comparison to deterministic results for a set of small molecules. The performance fully stochastic implementation is tested on acene molecules, C60_{60} and PC60_{60}BM. The vertex correction appears crucial for the description of unoccupied states. Unlike conventional (deterministic) approaches, all three stochastic methods scale linearly with the number of electrons.

Keywords

Cite

@article{arxiv.1904.05524,
  title  = {Stochastic vertex corrections: linear scaling methods for accurate quasiparticle energies},
  author = {Vojtech Vlcek},
  journal= {arXiv preprint arXiv:1904.05524},
  year   = {2019}
}

Comments

18 pages, 5 figures