More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme

Yang, Zeng-hui; Peng, Haowei; Sun, Jianwei; Perdew, John P.

doi:10.1103/PhysRevB.93.205205

More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme

Journal Article · Tue May 24 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.205205· OSTI ID:1387972

Yang, Zeng-hui ^[1]; Peng, Haowei ^[1]; Sun, Jianwei ^[1]; Perdew, John P. ^[1]

Temple Univ., Philadelphia, PA (United States)

Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism. The exchange-correlation potential of the gKS equation is nonmultiplicative, which prevents systematic comparison of meta-GGA band structures to those of the LDA and the GGA. We implement the optimized effective potential (OEP) of the meta-GGA for periodic systems, which allows us to carry out meta-GGA calculations in the same KS manner as for the LDA and the GGA. We apply the OEP to several meta-GGAs, including the new SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)]. Here, we find that the KS gaps and KS band structures of meta-GGAs are close to those of GGAs. They are smaller than the more realistic gKS gaps of meta-GGAs, but probably close to the less-realistic gaps in the band structure of the exact KS potential, as can be seen by comparing with the gaps of the EXX+RPA OEP potential. The well-known grid sensitivity of meta-GGAs is much more severe in OEP calculations.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012575

OSTI ID:: 1387972

Alternate ID(s):: OSTI ID: 1254354

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 20 Vol. 93; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (61)

Optimized Slater-type basis sets for the elements 1-118 Van Lenthe, E.; Baerends, E. J. Journal of Computational Chemistry, Vol. 24, Issue 9 https://doi.org/10.1002/jcc.10255	journal	May 2003
The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite Franchini, Mirko; Philipsen, Pierre Herman Theodoor; Visscher, Lucas Journal of Computational Chemistry, Vol. 34, Issue 21 https://doi.org/10.1002/jcc.23323	journal	May 2013
Fundamentals of Semiconductors Yu, Peter Y.; Cardona, Manuel Graduate Texts in Physics https://doi.org/10.1007/978-3-642-00710-1	book	January 2010
Semiconductors: Data Handbook Madelung, Otfried https://doi.org/10.1007/978-3-642-18865-7	book	January 2004
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
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
Application of 25 density functionals to dispersion-bound homomolecular dimers Johnson, Erin R.; Wolkow, Robert A.; DiLabio, Gino A. Chemical Physics Letters, Vol. 394, Issue 4-6 https://doi.org/10.1016/j.cplett.2004.07.029	journal	August 2004
Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting Franchini, Mirko; Philipsen, Pierre Herman Theodoor; van Lenthe, Erik Journal of Chemical Theory and Computation, Vol. 10, Issue 5 https://doi.org/10.1021/ct500172n	journal	April 2014
Efficient localized Hartree–Fock methods as effective exact-exchange Kohn–Sham methods for molecules Della Sala, Fabio; Görling, Andreas The Journal of Chemical Physics, Vol. 115, Issue 13 https://doi.org/10.1063/1.1398093	journal	October 2001
Exchange potential from the common energy denominator approximation for the Kohn–Sham Green’s function: Application to (hyper)polarizabilities of molecular chains Grüning, M.; Gritsenko, O. V.; Baerends, E. J. The Journal of Chemical Physics, Vol. 116, Issue 15 https://doi.org/10.1063/1.1463444	journal	April 2002
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
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 123, Issue 17 https://doi.org/10.1063/1.2085170	journal	November 2005
Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators Grüning, Myrta; Marini, Andrea; Rubio, Angel The Journal of Chemical Physics, Vol. 124, Issue 15 https://doi.org/10.1063/1.2189226	journal	April 2006
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Effective local potentials for orbital-dependent density functionals Staroverov, Viktor N.; Scuseria, Gustavo E.; Davidson, Ernest R. The Journal of Chemical Physics, Vol. 125, Issue 8 https://doi.org/10.1063/1.2345650	journal	August 2006
The effective local potential method: Implementation for molecules and relation to approximate optimized effective potential techniques Izmaylov, Artur F.; Staroverov, Viktor N.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 126, Issue 8 https://doi.org/10.1063/1.2434784	journal	February 2007
Calculation of semiconductor band gaps with the M06-L density functional Zhao, Yan; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 130, Issue 7, Article No. 074103 https://doi.org/10.1063/1.3076922	journal	February 2009
Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes Johnson, Erin R.; Becke, Axel D.; Sherrill, C. David The Journal of Chemical Physics, Vol. 131, Issue 3 https://doi.org/10.1063/1.3177061	journal	July 2009
Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors Peverati, Roberto; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 136, Issue 13 https://doi.org/10.1063/1.3698285	journal	April 2012
Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory Yang, Weitao; Cohen, Aron J.; Mori-Sánchez, Paula The Journal of Chemical Physics, Vol. 136, Issue 20 https://doi.org/10.1063/1.3702391	journal	May 2012
A multicenter numerical integration scheme for polyatomic molecules Becke, A. D. The Journal of Chemical Physics, Vol. 88, Issue 4 https://doi.org/10.1063/1.454033	journal	February 1988
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation Sun, Jianwei; Xiao, Bing; Ruzsinszky, Adrienn The Journal of Chemical Physics, Vol. 137, Issue 5 https://doi.org/10.1063/1.4742312	journal	August 2012
Determination of Kohn–Sham effective potentials from electron densities using the differential virial theorem Ryabinkin, Ilya G.; Staroverov, Viktor N. The Journal of Chemical Physics, Vol. 137, Issue 16 https://doi.org/10.1063/1.4763481	journal	October 2012
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence Sun, Jianwei; Haunschild, Robin; Xiao, Bing The Journal of Chemical Physics, Vol. 138, Issue 4 https://doi.org/10.1063/1.4789414	journal	January 2013
Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory Eich, F. G.; Hellgren, Maria The Journal of Chemical Physics, Vol. 141, Issue 22 https://doi.org/10.1063/1.4903273	journal	December 2014
Semilocal density functional obeying a strongly tightened bound for exchange Sun, Jianwei; Perdew, John P.; Ruzsinszky, Adrienn Proceedings of the National Academy of Sciences, Vol. 112, Issue 3 https://doi.org/10.1073/pnas.1423145112	journal	January 2015
Exchange functionals and potentials Neumann, Ralf; Nobes, Ross H.; Handy, Nicholas C. Molecular Physics, Vol. 87, Issue 1 https://doi.org/10.1080/00268979600100011	journal	January 1996
Quadratic integration over the three-dimensional Brillouin zone Wiesenekker, G.; Baerends, E. J. Journal of Physics: Condensed Matter, Vol. 3, Issue 35 https://doi.org/10.1088/0953-8984/3/35/005	journal	September 1991
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
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
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
A Simplification of the Hartree-Fock Method Slater, J. C. Physical Review, Vol. 81, Issue 3 https://doi.org/10.1103/PhysRev.81.385	journal	February 1951
A Variational Approach to the Unipotential Many-Electron Problem Sharp, R. T.; Horton, G. K. Physical Review, Vol. 90, Issue 2 https://doi.org/10.1103/PhysRev.90.317	journal	April 1953
Optimized effective atomic central potential Talman, James D.; Shadwick, William F. Physical Review A, Vol. 14, Issue 1 https://doi.org/10.1103/PhysRevA.14.36	journal	July 1976
Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory Krieger, J. B.; Li, Yan; Iafrate, G. J. Physical Review A, Vol. 45, Issue 1 https://doi.org/10.1103/PhysRevA.45.101	journal	January 1992
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
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Proof that ∂ E ∂ n i = ε in density-functional theory Janak, J. F. Physical Review B, Vol. 18, Issue 12 https://doi.org/10.1103/PhysRevB.18.7165	journal	December 1978
Relativistic and core-relaxation effects on the energy bands of gallium arsenide and germanium Bachelet, Giovanni B.; Christensen, Niels E. Physical Review B, Vol. 31, Issue 2 https://doi.org/10.1103/PhysRevB.31.879	journal	January 1985
Quasiparticle energies for cubic BN, BP, and BAs Surh, Michael P.; Louie, Steven G.; Cohen, Marvin L. Physical Review B, Vol. 43, Issue 11 https://doi.org/10.1103/PhysRevB.43.9126	journal	April 1991
Precise density-functional method for periodic structures te Velde, G.; Baerends, E. J. Physical Review B, Vol. 44, Issue 15 https://doi.org/10.1103/PhysRevB.44.7888	journal	October 1991
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Generalized Kohn-Sham schemes and the band-gap problem Seidl, A.; Görling, A.; Vogl, P. Physical Review B, Vol. 53, Issue 7 https://doi.org/10.1103/PhysRevB.53.3764	journal	February 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation Philipsen, P. H. T.; van Lenthe, E.; Snijders, J. G. Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.13556	journal	November 1997
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Correlated optimized effective-potential treatment of the derivative discontinuity and of the highest occupied Kohn-Sham eigenvalue: A Janak-type theorem for the optimized effective-potential model Casida, Mark E. Physical Review B, Vol. 59, Issue 7 https://doi.org/10.1103/PhysRevB.59.4694	journal	February 1999
Energetics of MnO 2 polymorphs in density functional theory Kitchaev, Daniil A.; Peng, Haowei; Liu, Yun Physical Review B, Vol. 93, Issue 4 https://doi.org/10.1103/PhysRevB.93.045132	journal	January 2016
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao Physical Review Letters, Vol. 100, Issue 14 https://doi.org/10.1103/PhysRevLett.100.146401	journal	April 2008
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Tran, Fabien; Blaha, Peter Physical Review Letters, Vol. 102, Issue 22 https://doi.org/10.1103/PhysRevLett.102.226401	journal	June 2009
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
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
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron Godby, R. W.; Schlüter, M.; Sham, L. J. Physical Review Letters, Vol. 56, Issue 22 https://doi.org/10.1103/PhysRevLett.56.2415	journal	June 1986
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
Exact Exchange Treatment for Molecules in Finite-Basis-Set Kohn-Sham Theory Ivanov, Stanislav; Hirata, So; Bartlett, Rodney J. Physical Review Letters, Vol. 83, Issue 26 https://doi.org/10.1103/PhysRevLett.83.5455	journal	December 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
Electronic structure of CuCl1–x Br x solid solutions: First-principles calculations in the meta-GGA approximation Kosobutsky, A. V.; Gordienko, A. B. Physics of the Solid State, Vol. 57, Issue 10 https://doi.org/10.1134/S1063783415100145	journal	October 2015

Cited By (34)

Coordination corrected ab initio formation enthalpies Friedrich, Rico; Usanmaz, Demet; Oses, Corey npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0192-1	journal	May 2019
Photorealistic modelling of metals from first principles Prandini, Gianluca; Rignanese, Gian-Marco; Marzari, Nicola npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0266-0	journal	December 2019
An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors Furness, James W.; Zhang, Yubo; Lane, Christopher Communications Physics, Vol. 1, Issue 1 https://doi.org/10.1038/s42005-018-0009-4	journal	March 2018
Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional Buda, I. G.; Lane, C.; Barbiellini, B. Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep44766	journal	March 2017
Giant magnetic anisotropy of a two-dimensional metal–dicyanoanthracene framework Zhang, Yun; Wei, Zhao; Zhang, Meiguang Nanoscale, Vol. 10, Issue 36 https://doi.org/10.1039/c8nr03442g	journal	January 2018
Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids Patra, Abhilash; Jana, Subrata; Myneni, Hemanadhan Physical Chemistry Chemical Physics, Vol. 21, Issue 35 https://doi.org/10.1039/c9cp03356d	journal	January 2019
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids Tran, Fabien; Stelzl, Julia; Blaha, Peter The Journal of Chemical Physics, Vol. 144, Issue 20 https://doi.org/10.1063/1.4948636	journal	May 2016
Perspective: Kohn-Sham density functional theory descending a staircase Yu, Haoyu S.; Li, Shaohong L.; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 145, Issue 13 https://doi.org/10.1063/1.4963168	journal	October 2016
Efficient lattice constants and energy bandgaps for condensed systems from a meta-GGA level screened range-separated hybrid functional Jana, Subrata; Patra, Abhilash; Samal, Prasanjit The Journal of Chemical Physics, Vol. 149, Issue 9 https://doi.org/10.1063/1.5037030	journal	September 2018
Assessing the performance of the Tao-Mo semilocal density functional in the projector-augmented-wave method Jana, Subrata; Patra, Abhilash; Samal, Prasanjit The Journal of Chemical Physics, Vol. 149, Issue 4 https://doi.org/10.1063/1.5040786	journal	July 2018
A study of strain-induced indirect-direct bandgap transition for silicon nanowire applications Li, Song; Chou, Jyh-Pin; Zhang, Hongti Journal of Applied Physics, Vol. 125, Issue 8 https://doi.org/10.1063/1.5052718	journal	February 2019
Regularized SCAN functional Bartók, Albert P.; Yates, Jonathan R. The Journal of Chemical Physics, Vol. 150, Issue 16 https://doi.org/10.1063/1.5094646	journal	April 2019
Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions Tran, Fabien; Doumont, Jan; Kalantari, Leila Journal of Applied Physics, Vol. 126, Issue 11 https://doi.org/10.1063/1.5118863	journal	September 2019
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional Yamamoto, Yoh; Diaz, Carlos M.; Basurto, Luis The Journal of Chemical Physics, Vol. 151, Issue 15 https://doi.org/10.1063/1.5120532	journal	October 2019
On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy Tran, Fabien; Doumont, Jan; Blaha, Peter The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5126393	journal	October 2019
Full self-consistency in the Fermi-orbital self-interaction correction Yang, Zeng-hui; Pederson, Mark R.; Perdew, John P. Physical Review A, Vol. 95, Issue 5 https://doi.org/10.1103/physreva.95.052505	journal	May 2017
Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional Mejía-Rodríguez, Daniel; Trickey, S. B. Physical Review B, Vol. 100, Issue 4 https://doi.org/10.1103/physrevb.100.041113	journal	July 2019
Relevance of the Pauli kinetic energy density for semilocal functionals Patra, Bikash; Jana, Subrata; Constantin, Lucian A. Physical Review B, Vol. 100, Issue 15 https://doi.org/10.1103/physrevb.100.155140	journal	October 2019
Approximations to the exact exchange potential: KLI versus semilocal Tran, Fabien; Blaha, Peter; Betzinger, Markus Physical Review B, Vol. 94, Issue 16 https://doi.org/10.1103/physrevb.94.165149	journal	October 2016
Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles Charles, Nenian; Rondinelli, James M. Physical Review B, Vol. 94, Issue 17 https://doi.org/10.1103/physrevb.94.174108	journal	November 2016
Synergy of van der Waals and self-interaction corrections in transition metal monoxides Peng, Haowei; Perdew, John P. Physical Review B, Vol. 96, Issue 10 https://doi.org/10.1103/physrevb.96.100101	journal	September 2017
Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional Shahi, Chandra; Sun, Jianwei; Perdew, John P. Physical Review B, Vol. 97, Issue 9 https://doi.org/10.1103/physrevb.97.094111	journal	March 2018
Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description Lane, Christopher; Furness, James W.; Buda, Ioana Gianina Physical Review B, Vol. 98, Issue 12 https://doi.org/10.1103/physrevb.98.125140	journal	September 2018
Enhancing the efficiency of density functionals with an improved iso-orbital indicator Furness, James W.; Sun, Jianwei Physical Review B, Vol. 99, Issue 4 https://doi.org/10.1103/physrevb.99.041119	journal	January 2019
Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement Tran, Fabien; Ehsan, Sohaib; Blaha, Peter Physical Review Materials, Vol. 2, Issue 2 https://doi.org/10.1103/physrevmaterials.2.023802	journal	February 2018
Performance of the strongly constrained and appropriately normed density functional for solid-state materials Isaacs, Eric B.; Wolverton, Chris Physical Review Materials, Vol. 2, Issue 6 https://doi.org/10.1103/physrevmaterials.2.063801	journal	June 2018
Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation Aschebrock, Thilo; Kümmel, Stephan Physical Review Research, Vol. 1, Issue 3 https://doi.org/10.1103/physrevresearch.1.033082	journal	November 2019
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation Peng, Haowei; Yang, Zeng-Hui; Perdew, John P. Physical Review X, Vol. 6, Issue 4 https://doi.org/10.1103/physrevx.6.041005	journal	October 2016
Full self-consistency in Fermi-orbital self-interaction correction Yang, Zeng-hui; Pederson, Mark R.; Perdew, John P. arXiv https://doi.org/10.48550/arxiv.1703.10742	text	January 2017
Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement Tran, Fabien; Ehsan, Sohaib; Blaha, Peter arXiv https://doi.org/10.48550/arxiv.1712.06508	text	January 2017
Enhancing the efficiency of density functionals with a novel iso-orbital indicator Furness, James W.; Sun, Jianwei arXiv https://doi.org/10.48550/arxiv.1805.11707	text	January 2018
Regularized SCAN functional Bartók, Albert P.; Yates, Jonathan R. arXiv https://doi.org/10.48550/arxiv.1903.01007	text	January 2019
Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional Mejia-Rodriguez, Daniel; Trickey, S. B. arXiv https://doi.org/10.48550/arxiv.1905.01292	text	January 2019
On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy Tran, Fabien; Doumont, Jan; Blaha, Peter arXiv https://doi.org/10.48550/arxiv.1909.00720	text	January 2019

Similar Records

Understanding band gaps of solids in generalized Kohn–Sham theory

Journal Article · Sun Mar 05 19:00:00 EST 2017 · Proceedings of the National Academy of Sciences of the United States of America · OSTI ID:1388554

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

Journal Article · Wed Mar 22 20:00:00 EDT 2017 · Scientific Reports · OSTI ID:1423570

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
catalysis (heterogeneous)
defects
energy storage (including batteries and capacitors)
hydrogen and fuel cells
materials and chemistry by design
mechanical behavior
solar (photovoltaic)
synthesis (novel materials)

More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme

Citation Formats

References (61)

Cited By (34)

Similar Records

Related Subjects