Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

Eich, F. G.; Hellgren, Maria

doi:10.1063/1.4903273

Title: Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

Journal Article · Tue Dec 09 00:00:00 EST 2014 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4903273· OSTI ID:1226593

Eich, F. G. ^[1]; Hellgren, Maria ^[2]

Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211, USA
International School for Advanced Studies (SISSA), via Bonomea 265, 34136 Trieste, Italy

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Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-05ER46203

OSTI ID:: 1226593

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 141 Journal Issue: 22; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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References (32)

Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory Hellgren, Maria; Gross, E. K. U. Physical Review A, Vol. 85, Issue 2 https://doi.org/10.1103/PhysRevA.85.022514	journal	February 2012
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
Libxc: A library of exchange and correlation functionals for density functional theory Marques, Miguel A. L.; Oliveira, Micael J. T.; Burnus, Tobias Computer Physics Communications, Vol. 183, Issue 10 https://doi.org/10.1016/j.cpc.2012.05.007	journal	October 2012
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 103, Issue 2 https://doi.org/10.1103/PhysRevLett.103.026403	journal	July 2009
Density-Functional Theory of Thermoelectric Phenomena Eich, F. G.; Di Ventra, M.; Vignale, G. Physical Review Letters, Vol. 112, Issue 19 https://doi.org/10.1103/PhysRevLett.112.196401	journal	May 2014
Orbital-dependent density functionals: Theory and applications Kümmel, Stephan; Kronik, Leeor Reviews of Modern Physics, Vol. 80, Issue 1 https://doi.org/10.1103/RevModPhys.80.3	journal	January 2008
Dissociation of diatomic molecules and the exact-exchange Kohn-Sham potential: The case of LiF Makmal, Adi; Kümmel, Stephan; Kronik, Leeor Physical Review A, Vol. 83, Issue 6 https://doi.org/10.1103/PhysRevA.83.062512	journal	June 2011
Applications of B -splines in atomic and molecular physics Bachau, H.; Cormier, E.; Decleva, P. Reports on Progress in Physics, Vol. 64, Issue 12 https://doi.org/10.1088/0034-4885/64/12/205	journal	November 2001
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Vosko, S. H.; Wilk, L.; Nusair, M. Canadian Journal of Physics, Vol. 58, Issue 8 https://doi.org/10.1139/p80-159	journal	August 1980
Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms Hellgren, Maria; Gross, E. K. U. Physical Review A, Vol. 88, Issue 5 https://doi.org/10.1103/PhysRevA.88.052507	journal	November 2013
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions Zhao, Yan; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101 https://doi.org/10.1063/1.2370993	journal	November 2006
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory Tozer, David J. The Journal of Chemical Physics, Vol. 119, Issue 24 https://doi.org/10.1063/1.1633756	journal	December 2003
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
Kinetic energy density dependent approximations to the exchange energy Ernzerhof, Matthias; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 111, Issue 3 https://doi.org/10.1063/1.479374	journal	July 1999
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
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
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density Arbuznikov, Alexei V.; Kaupp, Martin Chemical Physics Letters, Vol. 381, Issue 3-4 https://doi.org/10.1016/j.cplett.2003.10.009	journal	November 2003
Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues Almbladh, C. -O.; von Barth, U. Physical Review B, Vol. 31, Issue 6 https://doi.org/10.1103/PhysRevB.31.3231	journal	March 1985
Conserving approximations in time-dependent density functional theory von Barth, Ulf; Dahlen, Nils Erik; van Leeuwen, Robert Physical Review B, Vol. 72, Issue 23 https://doi.org/10.1103/PhysRevB.72.235109	journal	December 2005
Zero Temperature Phases of the Electron Gas Ortiz, G.; Harris, M.; Ballone, P. Physical Review Letters, Vol. 82, Issue 26 https://doi.org/10.1103/PhysRevLett.82.5317	journal	June 1999
Second-order Kohn-Sham perturbation theory: Correlation potential for atoms in a cavity Jiang, Hong; Engel, Eberhard The Journal of Chemical Physics, Vol. 123, Issue 22 https://doi.org/10.1063/1.2128674	journal	December 2005
Orbital structure of the Kohn-Sham exchange potential and exchange kernel and the field-counteracting potential for molecules in an electric field Gritsenko, O. V.; Baerends, E. J. Physical Review A, Vol. 64, Issue 4 https://doi.org/10.1103/PhysRevA.64.042506	journal	September 2001
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory Armiento, R.; Kümmel, S. Physical Review Letters, Vol. 111, Issue 3 https://doi.org/10.1103/PhysRevLett.111.036402	journal	July 2013
Generalization of the optimized-effective-potential model to include electron correlation: A variational derivation of the Sham-Schlüter equation for the exact exchange-correlation potential Casida, Mark E. Physical Review A, Vol. 51, Issue 3 https://doi.org/10.1103/PhysRevA.51.2005	journal	March 1995
Exact-exchange kernel of time-dependent density functional theory: Frequency dependence and photoabsorption spectra of atoms Hellgren, Maria; von Barth, Ulf The Journal of Chemical Physics, Vol. 131, Issue 4 https://doi.org/10.1063/1.3179756	journal	July 2009
Correlation potential in density functional theory at the GWA level: Spherical atoms Hellgren, Maria; von Barth, Ulf Physical Review B, Vol. 76, Issue 7 https://doi.org/10.1103/PhysRevB.76.075107	journal	August 2007
A novel form for the exchange-correlation energy functional Van Voorhis, Troy; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 109, Issue 2 https://doi.org/10.1063/1.476577	journal	July 1998
Accurate and Efficient Approximation to the Optimized Effective Potential for Exchange Ryabinkin, Ilya G.; Kananenka, Alexei A.; Staroverov, Viktor N. Physical Review Letters, Vol. 111, Issue 1 https://doi.org/10.1103/PhysRevLett.111.013001	journal	July 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
Optics of Semiconductors from Meta-Generalized-Gradient-Approximation-Based Time-Dependent Density-Functional Theory Nazarov, V. U.; Vignale, G. Physical Review Letters, Vol. 107, Issue 21 https://doi.org/10.1103/PhysRevLett.107.216402	journal	November 2011

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