skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Molecularly Engineered Energy Materials (MEEM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1384029
DOE Contract Number:  
SC0001342
Resource Type:
Journal Article
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 113; Journal Issue: 7; Related Information: MEEM partners with University of California, Los Angeles (lead); University of California, Berkeley; Eastern Washington University; University of Kansas; National Renewable Energy Laboratory; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
solar (photovoltaic), energy storage (including batteries and capacitors), charge transport, membrane, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Neuhauser, Daniel, Gao, Yi, Arntsen, Christopher, Karshenas, Cyrus, Rabani, Eran, and Baer, Roi. Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic GW Approach. United States: N. p., 2014. Web. doi:10.1103/PhysRevLett.113.076402.
Neuhauser, Daniel, Gao, Yi, Arntsen, Christopher, Karshenas, Cyrus, Rabani, Eran, & Baer, Roi. Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic GW Approach. United States. doi:10.1103/PhysRevLett.113.076402.
Neuhauser, Daniel, Gao, Yi, Arntsen, Christopher, Karshenas, Cyrus, Rabani, Eran, and Baer, Roi. Fri . "Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic GW Approach". United States. doi:10.1103/PhysRevLett.113.076402.
@article{osti_1384029,
title = {Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic GW Approach},
author = {Neuhauser, Daniel and Gao, Yi and Arntsen, Christopher and Karshenas, Cyrus and Rabani, Eran and Baer, Roi},
abstractNote = {},
doi = {10.1103/PhysRevLett.113.076402},
journal = {Physical Review Letters},
issn = {0031-9007},
number = 7,
volume = 113,
place = {United States},
year = {2014},
month = {8}
}

Works referenced in this record:

Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in Three Dimensions
journal, March 2013

  • Neuhauser, Daniel; Rabani, Eran; Baer, Roi
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 7
  • DOI: 10.1021/jz3021606

Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures
journal, May 2008


Real-time linear response for time-dependent density-functional theory
journal, November 2004

  • Baer, Roi; Neuhauser, Daniel
  • The Journal of Chemical Physics, Vol. 121, Issue 20
  • DOI: 10.1063/1.1808412

Efficient G W calculations for SnO 2 , ZnO, and rubrene: The effective-energy technique
journal, February 2012


The GW -Method for Quantum Chemistry Applications: Theory and Implementation
journal, December 2012

  • van Setten, M. J.; Weigend, F.; Evers, F.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300648t

Fully self-consistent GW calculations for atoms and molecules
journal, October 2006


GW Γ approximation for electron self-energies in semiconductors and insulators
journal, March 1994


BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012

  • Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.
  • Computer Physics Communications, Vol. 183, Issue 6
  • DOI: 10.1016/j.cpc.2011.12.006

Simple Approximate Physical Orbitals for G W Quasiparticle Calculations
journal, October 2011


Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark
journal, January 2011

  • Liao, Peilin; Carter, Emily A.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 33
  • DOI: 10.1039/c1cp20829b

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986


First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
journal, September 1985


High Accuracy Many-Body Calculational Approaches for Excitations in Molecules
journal, January 2001


Bound state eigenfunctions from wave packets: Time→energy resolution
journal, August 1990

  • Neuhauser, Daniel
  • The Journal of Chemical Physics, Vol. 93, Issue 4
  • DOI: 10.1063/1.458900

Curvature and Frontier Orbital Energies in Density Functional Theory
journal, December 2012

  • Stein, Tamar; Autschbach, Jochen; Govind, Niranjan
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 24
  • DOI: 10.1021/jz3015937

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002


Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems
journal, December 2012

  • Neuhauser, Daniel; Rabani, Eran; Baer, Roi
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300946j

A Guided Stochastic Energy-Domain Formulation of the Second Order Møller–Plesset Perturbation Theory
journal, December 2013

  • Ge, Qinghui; Gao, Yi; Baer, Roi
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 1
  • DOI: 10.1021/jz402206m

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009


Conserving G W scheme for nonequilibrium quantum transport in molecular contacts
journal, March 2008


Electronic Structure Pseudopotential Calculations of Large (.apprx.1000 Atoms) Si Quantum Dots
journal, February 1994

  • Wang, Lin Wang; Zunger, Alex
  • The Journal of Physical Chemistry, Vol. 98, Issue 8
  • DOI: 10.1021/j100059a032

Propagation Methods for Quantum Molecular Dynamics
journal, October 1994


All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO
journal, September 2004


Amine−Gold Linked Single-Molecule Circuits:  Experiment and Theory
journal, November 2007

  • Quek, Su Ying; Venkataraman, Latha; Choi, Hyoung Joon
  • Nano Letters, Vol. 7, Issue 11
  • DOI: 10.1021/nl072058i

Benchmark of G W methods for azabenzenes
journal, December 2012


Efficient pseudopotentials for plane-wave calculations
journal, January 1991


Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
journal, November 2006


Unified description of ground and excited states of finite systems: The self-consistent G W approach
journal, August 2012


Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

  • Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
  • Reviews of Modern Physics, Vol. 73, Issue 2
  • DOI: 10.1103/RevModPhys.73.515

Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance
journal, July 2010

  • Dell’Angela, M.; Kladnik, G.; Cossaro, A.
  • Nano Letters, Vol. 10, Issue 7
  • DOI: 10.1021/nl100817h

Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory
journal, February 2012


Fully self-consistent GW calculations for molecules
journal, February 2010


Optical excitations in organic molecules, clusters, and defects studied by first-principles Green’s function methods
journal, May 2006


Importance of reference Hamiltonians containing exact exchange for accurate one-shot G W calculations of Cu 2 O
journal, June 2012


Electron Affinity of Phenyl–C 61 –Butyric Acid Methyl Ester (PCBM)
journal, July 2013

  • Larson, Bryon W.; Whitaker, James B.; Wang, Xue-Bin
  • The Journal of Physical Chemistry C, Vol. 117, Issue 29
  • DOI: 10.1021/jp403312g

Self-consistent G W calculations for semiconductors and insulators
journal, June 2007


Exact-exchange-based quasiparticle calculations
journal, September 2000

  • Aulbur, Wilfried G.; Städele, Martin; Görling, Andreas
  • Physical Review B, Vol. 62, Issue 11
  • DOI: 10.1103/PhysRevB.62.7121

Ab Initio G W Many-Body Effects in Graphene
journal, November 2008


Time-dependent quantum-mechanical methods for molecular dynamics
journal, April 1988


Expeditious Stochastic Calculation of Multiexciton Generation Rates in Semiconductor Nanocrystals
journal, January 2012


Self-consistent G W : All-electron implementation with localized basis functions
journal, August 2013


Electronic energy level alignment at metal-molecule interfaces with a G W approach
journal, November 2011


G W calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
journal, April 2013


Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
journal, April 2012

  • Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 5
  • DOI: 10.1021/ct2009363

Kadanoff-Baym approach to quantum transport through interacting nanoscale systems: From the transient to the steady-state regime
journal, September 2009


Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
journal, August 2011


The GW space-time method for the self-energy of large systems
journal, March 1999