Strategy for finding a reliable starting point for G0W0 demonstrated for molecules

Körzdörfer, Thomas; Marom, Noa

doi:10.1103/PhysRevB.86.041110

Title: Strategy for finding a reliable starting point for G₀W₀ demonstrated for molecules

Authors:: Körzdörfer, Thomas; Marom, Noa

Publication Date:: Fri Jul 27 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1103004

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 86 Journal Issue: 4; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Körzdörfer, Thomas, and Marom, Noa. Strategy for finding a reliable starting point for G0W0 demonstrated for molecules.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.86.041110.

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                    Körzdörfer, Thomas, & Marom, Noa. Strategy for finding a reliable starting point for G0W0 demonstrated for molecules.  United States.  https://doi.org/10.1103/PhysRevB.86.041110

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                    Körzdörfer, Thomas, and Marom, Noa. Fri .  
"Strategy for finding a reliable starting point for G0W0 demonstrated for molecules".  United States.  https://doi.org/10.1103/PhysRevB.86.041110.

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@article{osti_1103004,

  title        = {Strategy for finding a reliable starting point for G0W0 demonstrated for molecules},

  author       = {Körzdörfer, Thomas and Marom, Noa},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.86.041110},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 4,

  volume       = 86,

  place        = {United States},

  year         = {Fri Jul 27 00:00:00 EDT 2012},

  month        = {Fri Jul 27 00:00:00 EDT 2012}

}

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Works referenced in this record:

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Title: Strategy for finding a reliable starting point for G0W0 demonstrated for molecules

Citation Formats

Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes journal, February 2004

Generalized Gradient Approximation Made Simple journal, October 1996

Occupied and unoccupied electronic levels in organic π-conjugated molecules: comparison between experiment and theory journal, February 2000

Photoemission Spectra and Structures of Si Clusters at Finite Temperature journal, July 1995

One-Particle Properties of an Inhomogeneous Interacting Electron Gas journal, May 1966

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Valence electronic structure of gas-phase 3,4,9,10-perylene tetracarboxylic acid dianhydride: Experiment and theory journal, May 2006

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Title: Strategy for finding a reliable starting point for G₀W₀ demonstrated for molecules

Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes
journal, February 2004

Generalized Gradient Approximation Made Simple
journal, October 1996

Occupied and unoccupied electronic levels in organic π-conjugated molecules: comparison between experiment and theory
journal, February 2000

Photoemission Spectra and Structures of Si Clusters at Finite Temperature
journal, July 1995

One-Particle Properties of an Inhomogeneous Interacting Electron Gas
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Generalized Kohn-Sham schemes and the band-gap problem
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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
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Comment on “Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency”
journal, December 2004

Highest electron affinity as a predictor of cluster anion structures
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Intramolecular Orbital Interactions in 6,6′-Bi(1,4-dithiafulvenyl) Studied by Photoelectron Spectroscopy
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Erratum: When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors [Phys. Rev. B 79 , 201205 (2009)]
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New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965

Photoelectron spectra of polycyclic aromatic hydrocarbons
journal, January 1972

Valence electronic properties of porphyrin derivatives
journal, January 2010

Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials
journal, February 2002

Photoelectron Spectra of Tetracyanoethylene(Tcne) and Tetracyanoquinodimethane(Tcnq)
journal, July 1974

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
journal, May 2012

On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors
journal, March 2011

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

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

Orbital Density Reconstruction for Molecules
journal, November 2011

Proof that $\frac{\partial E}{\partial n_{i}} = ε$ in density-functional theory
journal, December 1978

Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals
journal, October 2010

Photoelectron spectroscopy of phthalocyanine vapors
journal, March 1979

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

Orbital tomography: Deconvoluting photoemission spectra of organic molecules
journal, December 2011

He I Ultraviolet Photoelectron Spectroscopy of Benzene and Pyridine in Supersonic Molecular Beams Using Photoelectron Imaging
journal, April 2011

Density functional theory of transition metal phthalocyanines, I: electronic structure of NiPc and CoPc—self-interaction effects
journal, December 2008

Electronic structure of copper phthalocyanine from $G_{0} W_{0}$ calculations
journal, November 2011

First-principles $GW$ calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
journal, March 2011

Valence electronic structure of gas-phase 3,4,9,10-perylene tetracarboxylic acid dianhydride: Experiment and theory
journal, May 2006

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

First-principles $GW$ calculations for DNA and RNA nucleobases
journal, March 2011

Self-interaction in Green’s-function theory of the hydrogen atom
journal, March 2007

Electronic structure of copper phthalocyanine: A comparative density functional theory study
journal, April 2008

GW quasiparticle spectra from occupied states only
journal, March 2010

Gas phase and bulk ultraviolet photoemission spectroscopy of 3,4,9,10-perylene-tetracarboxylic dianhydride, 1,4,5,8-naphthalene-tetracarboxylic dianhydride, and 1,8-naphthalene-dicarboxylic anhydride
journal, July 2009

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journal, January 1973

Hole- and Electron-Vibrational Couplings in Oligoacene Crystals: Intramolecular Contributions
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When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors
journal, May 2009