Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations

Li, Chen; Zheng, Xiao; Su, Neil Qiang; Yang, Weitao

doi:10.1093/nsr/nwx111

Title: Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations

Journal Article · Wed Sep 06 00:00:00 EDT 2017 · National Science Review

DOI:https://doi.org/10.1093/nsr/nwx111· OSTI ID:1470560

Li, Chen ^[1]; Zheng, Xiao ^[2]; Su, Neil Qiang ^[1];

^[3]

Department of Chemistry, Duke University, Durham, NC 27708, USA
Synergetic Innovation Center of Quantum Information and Quantum Physics, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China; CAS Center for Excellence in Nanoscience, University of Science and Technology of China, Hefei 230026, China
Department of Chemistry, Duke University, Durham, NC 27708, USA; Department of Physics, Duke University, Durham, NC 27708, USA; Key Laboratory of Theoretical Chemistry of Environment, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, China

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0012575

OSTI ID:: 1470560

Journal Information:: National Science Review, Vol. 5, Issue 2; 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; ISSN 2095-5138

Publisher:: China Science Publishing

Country of Publication:: United States

Language:: English

References (70)

Development of exchange-correlation functionals with minimal many-electron self-interaction error Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao The Journal of Chemical Physics, Vol. 126, Issue 19 https://doi.org/10.1063/1.2741248	journal	May 2007
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Quadratic configuration interaction. A general technique for determining electron correlation energies Pople, John A.; Head‐Gordon, Martin; Raghavachari, Krishnan The Journal of Chemical Physics, Vol. 87, Issue 10 https://doi.org/10.1063/1.453520	journal	November 1987
Systematic optimization of long-range corrected hybrid density functionals Chai, Jeng-Da; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2834918	journal	February 2008
Electron transmission study of the temporary negative ion states of selected benzenoid and conjugated aromatic hydrocarbons Burrow, P. D.; Michejda, J. A.; Jordan, K. D. The Journal of Chemical Physics, Vol. 86, Issue 1 https://doi.org/10.1063/1.452598	journal	January 1987
Exchange and correlation in open systems of fluctuating electron number Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review A, Vol. 76, Issue 4 https://doi.org/10.1103/PhysRevA.76.040501	journal	October 2007
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory Zhang, DaDi; Zheng, Xiao; Li, Chen The Journal of Chemical Physics, Vol. 142, Issue 15 https://doi.org/10.1063/1.4918347	journal	April 2015
Maximally localized Wannier functions: Theory and applications Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R. Reviews of Modern Physics, Vol. 84, Issue 4 https://doi.org/10.1103/RevModPhys.84.1419	journal	October 2012
Fractional charge perspective on the band gap in density-functional theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao Physical Review B, Vol. 77, Issue 11 https://doi.org/10.1103/PhysRevB.77.115123	journal	March 2008
Semiempirical hybrid density functional with perturbative second-order correlation Grimme, Stefan The Journal of Chemical Physics, Vol. 124, Issue 3 https://doi.org/10.1063/1.2148954	journal	January 2006
Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction Chai, Jeng-Da; Chen, Po-Ta Physical Review Letters, Vol. 110, Issue 3 https://doi.org/10.1103/PhysRevLett.110.033002	journal	January 2013
Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals Su, Neil Qiang; Yang, Weitao; Mori-Sánchez, Paula The Journal of Physical Chemistry A, Vol. 118, Issue 39 https://doi.org/10.1021/jp5029992	journal	June 2014
Photoelectron spectra of polycyclic aromatic hydrocarbons Boschi, R.; Murrell, J. N.; Schmidt, W. Faraday Discussions of the Chemical Society, Vol. 54 https://doi.org/10.1039/dc9725400116	journal	January 1972
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples Purvis, George D.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 76, Issue 4 https://doi.org/10.1063/1.443164	journal	February 1982
One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation Schmidt, Tobias; Kraisler, Eli; Kronik, Leeor Phys. Chem. Chem. Phys., Vol. 16, Issue 28 https://doi.org/10.1039/C3CP55433C	journal	January 2014
Canonical Configurational Interaction Procedure Foster, J. M.; Boys, S. F. Reviews of Modern Physics, Vol. 32, Issue 2 https://doi.org/10.1103/RevModPhys.32.300	journal	April 1960
Koopmans-compliant functionals and their performance against reference molecular data Borghi, Giovanni; Ferretti, Andrea; Nguyen, Ngoc Linh Physical Review B, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevB.90.075135	journal	August 2014
Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons Shahi, Abdul Rehaman Moughal; Cramer, Christopher J.; Gagliardi, Laura Physical Chemistry Chemical Physics, Vol. 11, Issue 46 https://doi.org/10.1039/b912607d	journal	January 2009
Effect of the Perdew–Zunger self-interaction correction on the thermochemical performance of approximate density functionals Vydrov, Oleg A.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 121, Issue 17 https://doi.org/10.1063/1.1794633	journal	January 2004
Absolute electronegativity and hardness: application to inorganic chemistry Pearson, Ralph G. Inorganic Chemistry, Vol. 27, Issue 4 https://doi.org/10.1021/ic00277a030	journal	February 1988
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Perdew, John P.; Parr, Robert G.; Levy, Mel Physical Review Letters, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevLett.49.1691	journal	December 1982
Comparison of the performance of exact-exchange-based density functional methods Liu, Fenglai; Proynov, Emil; Yu, Jian-Guo The Journal of Chemical Physics, Vol. 137, Issue 11 https://doi.org/10.1063/1.4752396	journal	September 2012
Species with negative electron affinity and standard DFT methods. Finding the valence anions Puiatti, Marcelo; Vera, D. Mariano A.; Pierini, Adriana B. Physical Chemistry Chemical Physics, Vol. 10, Issue 10 https://doi.org/10.1039/b716625g	journal	January 2008
Density Functional Theory with Correct Long-Range Asymptotic Behavior Baer, Roi; Neuhauser, Daniel Physical Review Letters, Vol. 94, Issue 4 https://doi.org/10.1103/PhysRevLett.94.043002	journal	February 2005
Singly ionized first‐row dimers and hydrides calculated with the fully‐numerical density‐functional program n u m o l Merkle, R.; Savin, A.; Preuss, H. The Journal of Chemical Physics, Vol. 97, Issue 12 https://doi.org/10.1063/1.463297	journal	December 1992
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics Zhang, Y.; Xu, X.; Goddard, W. A. Proceedings of the National Academy of Sciences, Vol. 106, Issue 13 https://doi.org/10.1073/pnas.0901093106	journal	March 2009
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+ Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I. The Journal of Chemical Physics, Vol. 126, Issue 10 https://doi.org/10.1063/1.2566637	journal	March 2007
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) Yanai, Takeshi; Tew, David P.; Handy, Nicholas C. Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57 https://doi.org/10.1016/j.cplett.2004.06.011	journal	July 2004
Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies Kraisler, Eli; Kronik, Leeor Physical Review Letters, Vol. 110, Issue 12 https://doi.org/10.1103/PhysRevLett.110.126403	journal	March 2013
On degeneracy, near-degeneracy and density functional theory Savin, A. Theoretical and Computational Chemistry https://doi.org/10.1016/S1380-7323(96)80091-4	book	January 1996
Insights into Current Limitations of Density Functional Theory Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Science, Vol. 321, Issue 5890 https://doi.org/10.1126/science.1158722	journal	August 2008
A benchmark theoretical study of the electron affinities of benzene and linear acenes Hajgató, B.; Deleuze, M. S.; Tozer, D. J. The Journal of Chemical Physics, Vol. 129, Issue 8 https://doi.org/10.1063/1.2967182	journal	August 2008
The flexible nature of exchange, correlation, and Hartree physics: Resolving “delocalization” errors in a “correlation free” density functional Gould, Tim; Dobson, John F. The Journal of Chemical Physics, Vol. 138, Issue 1 https://doi.org/10.1063/1.4773284	journal	January 2013
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals Li, Chen; Yang, Weitao The Journal of Chemical Physics, Vol. 146, Issue 7 https://doi.org/10.1063/1.4974988	journal	February 2017
Improved convergence in orbital localization methods Barr, Ronnie; Basch, Harold Chemical Physics Letters, Vol. 32, Issue 3 https://doi.org/10.1016/0009-2614(75)85235-3	journal	May 1975
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Using Wannier functions to improve solid band gap predictions in density functional theory Ma, Jie; Wang, Lin-Wang Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep24924	journal	April 2016
Localized Atomic and Molecular Orbitals Edmiston, Clyde; Ruedenberg, Klaus Reviews of Modern Physics, Vol. 35, Issue 3 https://doi.org/10.1103/RevModPhys.35.457	journal	July 1963
Scaling down the Perdew-Zunger self-interaction correction in many-electron regions Vydrov, Oleg A.; Scuseria, Gustavo E.; Perdew, John P. The Journal of Chemical Physics, Vol. 124, Issue 9 https://doi.org/10.1063/1.2176608	journal	March 2006
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I. The Journal of Chemical Physics, Vol. 125, Issue 19 https://doi.org/10.1063/1.2387954	journal	November 2006
Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter Song, Jong-Won; Hirosawa, Tsuyoshi; Tsuneda, Takao The Journal of Chemical Physics, Vol. 126, Issue 15 https://doi.org/10.1063/1.2721532	journal	April 2007
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
A long-range correction scheme for generalized-gradient-approximation exchange functionals Iikura, Hisayoshi; Tsuneda, Takao; Yanai, Takeshi The Journal of Chemical Physics, Vol. 115, Issue 8 https://doi.org/10.1063/1.1383587	journal	August 2001
Scaling correction approaches for reducing delocalization error in density functional approximations Zheng, Xiao; Li, Chen; Zhang, Dadi Science China Chemistry, Vol. 58, Issue 12 https://doi.org/10.1007/s11426-015-5501-z	journal	November 2015
Challenges for Density Functional Theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200107z	journal	December 2011
Real-space post-Hartree–Fock correlation models Becke, Axel D. The Journal of Chemical Physics, Vol. 122, Issue 6 https://doi.org/10.1063/1.1844493	journal	February 2005
Combining long-range configuration interaction with short-range density functionals Leininger, Thierry; Stoll, Hermann; Werner, Hans-Joachim Chemical Physics Letters, Vol. 275, Issue 3-4 https://doi.org/10.1016/S0009-2614(97)00758-6	journal	August 1997
On Koopmans’ theorem in density functional theory Tsuneda, Takao; Song, Jong-Won; Suzuki, Satoshi The Journal of Chemical Physics, Vol. 133, Issue 17 https://doi.org/10.1063/1.3491272	journal	November 2010
Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao The Journal of Chemical Physics, Vol. 127, Issue 3 https://doi.org/10.1063/1.2749510	journal	July 2007
Many-electron self-interaction error in approximate density functionals Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao The Journal of Chemical Physics, Vol. 125, Issue 20 https://doi.org/10.1063/1.2403848	journal	November 2006
Local hybrid functionals Jaramillo, Juanita; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 3 https://doi.org/10.1063/1.1528936	journal	January 2003
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Coulomb-attenuated exchange energy density functionals Gill, Peter M. W.; Adamson, Ross D.; Pople, John A. Molecular Physics, Vol. 88, Issue 4 https://doi.org/10.1080/00268979609484488	journal	July 1996
Ionization potentials and electron affinities in the Perdew–Zunger self-interaction corrected density-functional theory Vydrov, Oleg A.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 122, Issue 18 https://doi.org/10.1063/1.1897378	journal	May 2005
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N. Physical Review Letters, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevLett.91.146401	journal	September 2003
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C. The Journal of Chemical Physics, Vol. 106, Issue 3 https://doi.org/10.1063/1.473182	journal	January 1997
Transition state method and Wannier functions Anisimov, V. I.; Kozhevnikov, A. V. Physical Review B, Vol. 72, Issue 7 https://doi.org/10.1103/PhysRevB.72.075125	journal	August 2005
A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree–Fock exchange Zheng, Xiao; Zhou, Ting; Yang, Weitao The Journal of Chemical Physics, Vol. 138, Issue 17 https://doi.org/10.1063/1.4801922	journal	May 2013
Self-interaction-free exchange-correlation functional for thermochemistry and kinetics Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao The Journal of Chemical Physics, Vol. 124, Issue 9 https://doi.org/10.1063/1.2179072	journal	March 2006
Local hybrid exchange-correlation functionals based on the dimensionless density gradient Arbuznikov, Alexei V.; Kaupp, Martin Chemical Physics Letters, Vol. 440, Issue 1-3 https://doi.org/10.1016/j.cplett.2007.04.020	journal	May 2007
Tuned Range-Separated Hybrids in Density Functional Theory Baer, Roi; Livshits, Ester; Salzner, Ulrike Annual Review of Physical Chemistry, Vol. 61, Issue 1 https://doi.org/10.1146/annurev.physchem.012809.103321	journal	March 2010
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons Zhang, Yingkai; Yang, Weitao The Journal of Chemical Physics, Vol. 109, Issue 7 https://doi.org/10.1063/1.476859	journal	August 1998
Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations Li, Chen; Zheng, Xiao; Cohen, Aron J. Physical Review Letters, Vol. 114, Issue 5 https://doi.org/10.1103/PhysRevLett.114.053001	journal	February 2015
(all-E)-1,3,5,7-Octatetraene: Electron-Energy-Loss and Electron-Transmission Spectra Allan, Michael; Neuhaus, Louis; Haselbach, Edwin Helvetica Chimica Acta, Vol. 67, Issue 7 https://doi.org/10.1002/hlca.19840670715	journal	November 1984
Maximally localized Wannier functions for entangled energy bands Souza, Ivo; Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035109	journal	December 2001
Temporary anion states of polyatomic hydrocarbons Jordan, Kenneth D.; Burrow, Paul D. Chemical Reviews, Vol. 87, Issue 3 https://doi.org/10.1021/cr00079a005	journal	June 1987

Similar Records

Systematic approach for simultaneously correcting the band-gap and

p - d

separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

Journal Article · Fri Jul 31 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:1470560

Wang, Jianwei; Zhang, Yong; Wang, Lin-Wang

Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation

Journal Article · Fri Nov 09 00:00:00 EST 2018 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1470560

Sharkas, Kamal; Li, Lin; Trepte, Kai; +7 more