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

Journal Article · · Physical Review Letters
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Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Molecularly Engineered Energy Materials (MEEM)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0001342
OSTI ID:
1384029
Journal Information:
Physical Review Letters, Vol. 113, 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; ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

References (55)

Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in Three Dimensions journal March 2013
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
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
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
Calculating the density of states and optical-absorption spectra of large quantum systems by the plane-wave moments method journal April 1994
Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark journal January 2011
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
Curvature and Frontier Orbital Energies in Density Functional Theory journal December 2012
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
A Guided Stochastic Energy-Domain Formulation of the Second Order Møller–Plesset Perturbation Theory journal December 2013
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
Propagation Methods for Quantum Molecular Dynamics journal October 1994
Propagators in Quantum Chemistry book March 2004
First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications journal March 2011
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
Quantum Confinement and Optical Gaps in Si Nanocrystals journal September 1997
Ultraviolet photoelectron spectroscopy and inverse photoemission spectroscopy of [6,6]-phenyl-C61-butyric acid methyl ester in gas and solid phases journal July 2008
Efficient pseudopotentials for plane-wave calculations journal January 1991
Self-Averaging Stochastic Kohn-Sham Density-Functional Theory journal September 2013
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
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional journal November 2012
Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance journal July 2010
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
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
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
Density-Functional Theory for Time-Dependent Systems journal March 1984
Maximum entropy approach for linear scaling in the electronic structure problem journal June 1993
A Stochastic Estimator of the Trace of the Influence Matrix for Laplacian Smoothing Splines journal January 1989
Self-consistent G W calculations for semiconductors and insulators journal June 2007
Exact-exchange-based quasiparticle calculations journal September 2000
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
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
Kadanoff-Baym approach to quantum transport through interacting nanoscale systems: From the transient to the steady-state regime journal September 2009
Efficient linear-response method circumventing the exchange-correlation kernel: Theory for molecular conductance under finite bias journal November 2005
An O ( N 3 ) implementation of Hedin's GW approximation for molecules journal August 2011
The GW space-time method for the self-energy of large systems journal March 1999

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