Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The StochasticGWApproach

2014/02/28 by Daniel Neuhauser, Yi Gao, Christopher Arntsen +3 · 4 citations
Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic orbital #Electron #Hamiltonian (control theory) #Mathematical physics #Mathematics #Physics #Physics of Superconductivity and Magnetism #Quantum and electron transport phenomena #Quantum mechanics #Quasiparticle #Scaling #Scaling limit #Statistical physics #cond-mat.mes-hall #physics.chem-ph

paper · pdf · doi:10.1103/physrevlett.113.076402

arxiv created 2014/05/28 · openalex publication_date 2014/08/11 · arxiv updated 2015/06/18 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

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.

Citations

• Phonons and related crystal properties from density-functional perturbation theory
• Fully self-consistent GW calculations for molecules
• New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
• Electronic excitations: density-functional versus many-body Green’s-function approaches
• Amine−Gold Linked Single-Molecule Circuits: Experiment and Theory
• Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance

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