arXiv:1402.5035 · Physical Review Letters

Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic G W Approach

Daniel Neuhauser, Yi Gao, Christopher Arntsen, Cyrus Karshenas, Eran Rabani, Roi Baer

Published Aug 11, 2014• 159 citations

Abstract

We develop a formalism to calculate the quasiparticle energy within the GW many-body perturbation correction to the density functional theory. The occupied and virtual orbitals of the Kohn-Sham Hamiltonian are replaced by stochastic orbitals used to evaluate the Green function G, the polarization potential W, and, thereby, the GW self-energy. The stochastic GW (sGW) formalism relies on novel theoretical concepts such as stochastic time-dependent Hartree propagation, stochastic matrix compression, and spatial or temporal stochastic decoupling techniques. Beyond the theoretical interest, the formalism enables linear scaling GW calculations breaking the theoretical scaling limit for GW as well as circumventing the need for energy cutoff approximations. We illustrate the method for silicon nanocrystals of varying sizes with N_{e}>3000 electrons.

DOI: 10.1103/physrevlett.113.076402

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