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

Title: Understanding band gaps of solids in generalized Kohn–Sham theory

Authors:
; ; ; ; ; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1388554
DOE Contract Number:  
SC0012575
Resource Type:
Journal Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Volume: 114; Journal Issue: 11; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), solar (photovoltaic), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, mechanical behavior, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Perdew, John P., Yang, Weitao, Burke, Kieron, Yang, Zenghui, Gross, Eberhard K. U., Scheffler, Matthias, Scuseria, Gustavo E., Henderson, Thomas M., Zhang, Igor Ying, Ruzsinszky, Adrienn, Peng, Haowei, Sun, Jianwei, Trushin, Egor, and Görling, Andreas. Understanding band gaps of solids in generalized Kohn–Sham theory. United States: N. p., 2017. Web. doi:10.1073/pnas.1621352114.
Perdew, John P., Yang, Weitao, Burke, Kieron, Yang, Zenghui, Gross, Eberhard K. U., Scheffler, Matthias, Scuseria, Gustavo E., Henderson, Thomas M., Zhang, Igor Ying, Ruzsinszky, Adrienn, Peng, Haowei, Sun, Jianwei, Trushin, Egor, & Görling, Andreas. Understanding band gaps of solids in generalized Kohn–Sham theory. United States. doi:10.1073/pnas.1621352114.
Perdew, John P., Yang, Weitao, Burke, Kieron, Yang, Zenghui, Gross, Eberhard K. U., Scheffler, Matthias, Scuseria, Gustavo E., Henderson, Thomas M., Zhang, Igor Ying, Ruzsinszky, Adrienn, Peng, Haowei, Sun, Jianwei, Trushin, Egor, and Görling, Andreas. Mon . "Understanding band gaps of solids in generalized Kohn–Sham theory". United States. doi:10.1073/pnas.1621352114.
@article{osti_1388554,
title = {Understanding band gaps of solids in generalized Kohn–Sham theory},
author = {Perdew, John P. and Yang, Weitao and Burke, Kieron and Yang, Zenghui and Gross, Eberhard K. U. and Scheffler, Matthias and Scuseria, Gustavo E. and Henderson, Thomas M. and Zhang, Igor Ying and Ruzsinszky, Adrienn and Peng, Haowei and Sun, Jianwei and Trushin, Egor and Görling, Andreas},
abstractNote = {},
doi = {10.1073/pnas.1621352114},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
issn = {0027-8424},
number = 11,
volume = 114,
place = {United States},
year = {2017},
month = {3}
}

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

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
journal, May 2012

  • Yang, Weitao; Cohen, Aron J.; Mori-Sánchez, Paula
  • The Journal of Chemical Physics, Vol. 136, Issue 20
  • DOI: 10.1063/1.3702391

Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100)
journal, July 2013


Efficient pseudopotentials for plane-wave calculations. II. Operators for fast iterative diagonalization
journal, April 1991


A new generalized Kohn–Sham method for fundamental band-gaps in solids
journal, January 2009

  • Eisenberg, Helen R.; Baer, Roi
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 22
  • DOI: 10.1039/b902589h

Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional
journal, March 2012


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


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

Predicting Band Gaps with Hybrid Density Functionals
journal, October 2016

  • Garza, Alejandro J.; Scuseria, Gustavo E.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 20
  • DOI: 10.1021/acs.jpclett.6b01807

Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators
journal, April 2006

  • Grüning, Myrta; Marini, Andrea; Rubio, Angel
  • The Journal of Chemical Physics, Vol. 124, Issue 15
  • DOI: 10.1063/1.2189226

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


Deviations from piecewise linearity in the solid-state limit with approximate density functionals
journal, January 2015

  • Vlček, Vojtěch; Eisenberg, Helen R.; Steinle-Neumann, Gerd
  • The Journal of Chemical Physics, Vol. 142, Issue 3
  • DOI: 10.1063/1.4905236

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems
journal, February 2009


Density-Relaxation Part of the Self-Energy
journal, April 1998


Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems
journal, May 2016


Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
journal, March 1999

  • Ernzerhof, Matthias; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 110, Issue 11
  • DOI: 10.1063/1.478401

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

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory
journal, December 2014

  • Eich, F. G.; Hellgren, Maria
  • The Journal of Chemical Physics, Vol. 141, Issue 22
  • DOI: 10.1063/1.4903273

Optimized effective atomic central potential
journal, July 1976


Proof that E n i = ε in density-functional theory
journal, December 1978


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


Extrapolating bound state data of anions into the metastable domain
journal, October 2004

  • Feuerbacher, Sven; Sommerfeld, Thomas; Cederbaum, Lorenz S.
  • The Journal of Chemical Physics, Vol. 121, Issue 14
  • DOI: 10.1063/1.1792031

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

  • Blum, Volker; Gehrke, Ralf; Hanke, Felix
  • Computer Physics Communications, Vol. 180, Issue 11
  • DOI: 10.1016/j.cpc.2009.06.022

Exchange functionals and potentials
journal, January 1996


The top 100 papers
journal, October 2014

  • Van Noorden, Richard; Maher, Brendan; Nuzzo, Regina
  • Nature, Vol. 514, Issue 7524
  • DOI: 10.1038/514550a

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

RRS-PBC: a molecular approach for periodic systems
journal, September 2014


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


Photoemission from Rare-Gas Solids: Electron Energy Distributions from the Valence Bands
journal, March 1975


Energy differences between Kohn-Sham and Hartree-Fock wave functions yielding the same electron density
journal, June 1995


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

Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
journal, July 2013


Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE
journal, April 2015


Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN
journal, February 2011

  • Moses, Poul Georg; Miao, Maosheng; Yan, Qimin
  • The Journal of Chemical Physics, Vol. 134, Issue 8
  • DOI: 10.1063/1.3548872

General treatment of the singularities in Hartree-Fock and exact-exchange Kohn-Sham methods for solids
journal, May 2007


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


Electronic structure and total-energy migration barriers of silicon self-interstitials
journal, August 1984


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