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Title: Hybrid functionals with fixed mixing parameter perform no better than PBE for fundamental band gaps of nanoscale materials

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1333030
Grant/Contract Number:  
SC0006433
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 94 Journal Issue: 19; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Wang, Xinquan, Dvorac, Marc, and Wu, Zhigang. Hybrid functionals with fixed mixing parameter perform no better than PBE for fundamental band gaps of nanoscale materials. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.195429.
Wang, Xinquan, Dvorac, Marc, & Wu, Zhigang. Hybrid functionals with fixed mixing parameter perform no better than PBE for fundamental band gaps of nanoscale materials. United States. doi:10.1103/PhysRevB.94.195429.
Wang, Xinquan, Dvorac, Marc, and Wu, Zhigang. Mon . "Hybrid functionals with fixed mixing parameter perform no better than PBE for fundamental band gaps of nanoscale materials". United States. doi:10.1103/PhysRevB.94.195429.
@article{osti_1333030,
title = {Hybrid functionals with fixed mixing parameter perform no better than PBE for fundamental band gaps of nanoscale materials},
author = {Wang, Xinquan and Dvorac, Marc and Wu, Zhigang},
abstractNote = {},
doi = {10.1103/PhysRevB.94.195429},
journal = {Physical Review B},
number = 19,
volume = 94,
place = {United States},
year = {2016},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.94.195429

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Cited by: 2 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Design of low band gap polymers employing density functional theory?hybrid functionals ameliorate band gap problem
journal, November 1997


Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts
journal, January 2011


Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Screened hybrid density functionals applied to solids
journal, April 2006

  • Paier, J.; Marsman, M.; Hummer, K.
  • The Journal of Chemical Physics, Vol. 124, Issue 15
  • DOI: 10.1063/1.2187006

Confinement, surface, and chemisorption effects on the optical properties of Si quantum wires
journal, November 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Size and orientation dependence in the electronic properties of silicon nanowires
journal, September 2007


Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997


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


Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982


Excitonic and Quasiparticle Gaps in Si Nanocrystals
journal, March 2000


Truncation of periodic image interactions for confined systems
journal, June 2006


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


Efficient Total Energy Calculations from Self-Energy Models
journal, December 2000


Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

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


Hybrid functionals applied to extended systems
journal, January 2008


Colloquium : Structural, electronic, and transport properties of silicon nanowires
journal, February 2010


Density-Functional Theory of the Energy Gap
journal, November 1983


Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
journal, December 2007


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


Metal-insulator transition in Kohn-Sham theory and quasiparticle theory
journal, March 1989


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


Quasiparticle band structure based on a generalized Kohn-Sham scheme
journal, September 2007


From Si Nanowires to Porous Silicon: The Role of Excitonic Effects
journal, January 2007


G 0 W 0 band gap of ZnO: Effects of plasmon-pole models
journal, December 2011


Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
journal, November 1983


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Enhanced electron-hole interaction and optical absorption in a silicon nanowire
journal, May 2007


Effect of self-consistency on quasiparticles in solids
journal, July 2006


Accurate G W self-energies in a plane-wave basis using only a few empty states: Towards large systems
journal, August 2008


Generalized Kohn-Sham schemes and the band-gap problem
journal, February 1996


Self-consistent hybrid functional for condensed systems
journal, May 2014


Role of the plasmon-pole model in the G W approximation
journal, September 2013


Orbital-dependent density functionals: Theory and applications
journal, January 2008


Impact of Stoichiometry on the Electronic Structure of PbS Quantum Dots
journal, May 2013


Density-based mixing parameter for hybrid functionals
journal, January 2011

  • Marques, Miguel A. L.; Vidal, Julien; Oliveira, Micael J. T.
  • Physical Review B, Vol. 83, Issue 3
  • DOI: 10.1103/PhysRevB.83.035119

Quantum Confinement and Electronic Properties of Silicon Nanowires
journal, June 2004


Quantum confinement effects in Ge [110] nanowires
journal, October 2006


Quasiparticle Self-Consistent G W Theory
journal, June 2006


Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
journal, April 2008


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Excitons and Optical Spectrum of the Si ( 111 ) ( 2 × 1 ) Surface
journal, July 1999


Density Functional Theory Study of Optical Transitions in Semiconducting Single-Walled Carbon Nanotubes
journal, August 2005

  • Barone, Verónica; Peralta, Juan E.; Wert, Michael
  • Nano Letters, Vol. 5, Issue 8
  • DOI: 10.1021/nl0506352

GW self-energy calculations of carrier-induced band-gap narrowing in n -type silicon
journal, January 1995


The GW method
journal, March 1998


Origin of the Variation of Exciton Binding Energy in Semiconductors
journal, January 2013


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

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

Inhomogeneous Electron Gas
journal, November 1964


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


Small-Diameter Silicon Nanowire Surfaces
journal, February 2003


Control of Thickness and Orientation of Solution-Grown Silicon Nanowires
journal, February 2000


Tuned Range-Separated Hybrids in Density Functional Theory
journal, March 2010


Size dependence of band gaps in silicon nanostructures
journal, October 1995

  • Delley, B.; Steigmeier, E. F.
  • Applied Physics Letters, Vol. 67, Issue 16
  • DOI: 10.1063/1.114348

Quasiparticle self-consistent G W method: A basis for the independent-particle approximation
journal, October 2007


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

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001

Effect of spatial nonlocality on the density functional band gap
journal, October 2006


Theoretical aspects of the luminescence of porous silicon
journal, October 1993