Quasiparticle spectra obtained through stochastic many-body methods

ORAL

Abstract

We present the linearly scaling stochastic approach to many-body perturbation theory and to calculations of quasiparticle energies in $G_0W_0$ approximation and beyond. Our approach overcomes the steep scaling of conventional deterministic schemes. Further, it allows a simple incorporation of higher order interactions (vertex corrections). Exemplifying on covalently bonded systems (nanocrystals and polymer chains), we show practical calculations of quasiparticle spectra, and self-energies for large systems with thousands of electrons. The linear scaling is fundamental nature of our approach, which does not rely on a particular character of the electronic structure (e.g., there is no need for sparsity of the density matrices). The scaling prefactor is small so the stochastic $G_0W_0$ method is thus a method of choice for all systems from few tens to thousands -- and in the near horizon hundreds of thousands -- of electrons.

Authors

  • Vojtech Vlcek

    Department of Chemistry and Biochemistry, University of California, Los Angeles, USA

  • Roi Baer

    Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel

  • Eran Rabani

    Department of Chemistry, University of California and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA

  • Daniel Neuhauser

    Department of Chemistry and Biochemistry, University of California, Los Angeles, USA