Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

Furness, James W.; Kaplan, Aaron D.; Ning, Jinliang; Perdew, John P.; Sun, Jianwei

doi:10.1063/5.0073623

Title: Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

Journal Article · 19 January 2022 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0073623 · OSTI ID:1978994

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Tulane University, New Orleans, LA (United States); Temple Univ., Philadelphia, PA (United States)
Temple University, Philadelphia, PA (United States)
Tulane University, New Orleans, LA (United States)

The strongly constrained and appropriately normed (SCAN) meta-GGA exchange–correlation functional is constructed as a chemical environment-determined interpolation between two separate energy densities: one describes single-orbital electron densities accurately and another describes slowly varying densities accurately. To conserve constraints known for the exact exchange–correlation functional, the derivatives of this interpolation vanish in the slowly varying limit. While theoretically convenient, this choice introduces numerical challenges that degrade the functional’s efficiency. We have recently reported a modification to the SCAN meta-GGA, termed restored-regularized-SCAN (r²SCAN) , that introduces two regularizations into SCAN, which improve its numerical performance at the expense of not recovering the fourth order term of the slowly varying density gradient expansion for exchange. Here, we show the derivation of a progression of density functional approximations [regularized SCAN (rSCAN), r++SCAN, r²SCAN, and r⁴SCAN] with increasing adherence to exact conditions while maintaining a smooth interpolation. The greater smoothness of r²SCAN seems to lead to better general accuracy than the additional exact constraint of SCAN or r⁴SCAN does.

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Research Organization:: Temple University, Philadelphia, PA (United States); Tulane University, New Orleans, LA (United States)

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

Grant/Contract Number:: SC0012575; SC0019350

OSTI ID:: 1978994

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 156; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (89)

Hartree-Fock exchange energy of an inhomogeneous electron gas Becke, A. D. International Journal of Quantum Chemistry, Vol. 23, Issue 6 https://doi.org/10.1002/qua.560230605	journal	June 1983
Asymptotic coordinate scaling bound for exchange-correlation energy in density-functional theory Levy, Mel International Journal of Quantum Chemistry, Vol. 36, Issue S23 https://doi.org/10.1002/qua.560360864	journal	April 1989
On the gradient expansion of the exchange energy within linear response theory and beyond Svendsen, P. S.; Von Barth, U. International Journal of Quantum Chemistry, Vol. 56, Issue 4 https://doi.org/10.1002/qua.560560421	journal	November 1995
Roothaan-Hartree-Fock atomic wavefunctions Clementi, Enrico; Roetti, Carla Atomic Data and Nuclear Data Tables, Vol. 14, Issue 3-4 https://doi.org/10.1016/s0092-640x(74)80016-1	journal	September 1974
What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite Santra, Golokesh; Martin, Jan M. L. Journal of Chemical Theory and Computation, Vol. 17, Issue 3 https://doi.org/10.1021/acs.jctc.0c01055	journal	February 2021
Simple Modifications of the SCAN Meta-Generalized Gradient Approximation Functional Mezei, Pál D.; Csonka, Gábor I.; Kállay, Mihály Journal of Chemical Theory and Computation, Vol. 14, Issue 5 https://doi.org/10.1021/acs.jctc.8b00072	journal	March 2018
Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional Mejía-Rodríguez, Daniel; Trickey, S. B. The Journal of Physical Chemistry A, Vol. 124, Issue 47 https://doi.org/10.1021/acs.jpca.0c08883	journal	November 2020
Accurate and Numerically Efficient r ² SCAN Meta-Generalized Gradient Approximation Furness, James W.; Kaplan, Aaron D.; Ning, Jinliang The Journal of Physical Chemistry Letters, Vol. 11, Issue 19 https://doi.org/10.1021/acs.jpclett.0c02405	journal	September 2020
Density Sensitivity of Empirical Functionals Song, Suhwan; Vuckovic, Stefan; Sim, Eunji The Journal of Physical Chemistry Letters, Vol. 12, Issue 2 https://doi.org/10.1021/acs.jpclett.0c03545	journal	January 2021
Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO 2 Calegari Andrade, Marcos F.; Ko, Hsin-Yu; Car, Roberto The Journal of Physical Chemistry Letters, Vol. 9, Issue 23 https://doi.org/10.1021/acs.jpclett.8b03103	journal	November 2018
First-Principles Calculation of Water p K _a Using the Newly Developed SCAN Functional Wang, Ruiyu; Carnevale, Vincenzo; Klein, Michael L. The Journal of Physical Chemistry Letters, Vol. 11, Issue 1 https://doi.org/10.1021/acs.jpclett.9b02913	journal	December 2019
A meta-GGA Made Free of the Order of Limits Anomaly Ruzsinszky, Adrienn; Sun, Jianwei; Xiao, Bing Journal of Chemical Theory and Computation, Vol. 8, Issue 6 https://doi.org/10.1021/ct300269u	journal	May 2012
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods Zhao, Yan; González-García, Núria; Truhlar, Donald G. The Journal of Physical Chemistry A, Vol. 109, Issue 9 https://doi.org/10.1021/jp045141s	journal	March 2005
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo Nature Chemistry, Vol. 8, Issue 9 https://doi.org/10.1038/nchem.2535	journal	June 2016
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism Dasgupta, Saswata; Lambros, Eleftherios; Perdew, John P. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-26618-9	journal	November 2021
Efficient first-principles prediction of solid stability: Towards chemical accuracy Zhang, Yubo; Kitchaev, Daniil A.; Yang, Julia npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0065-z	journal	March 2018
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
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs Jurečka, Petr; Šponer, Jiří; Černý, Jiří Physical Chemistry Chemical Physics, Vol. 8, Issue 17, p. 1985-1993 https://doi.org/10.1039/b600027d	journal	January 2006
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions Goerigk, Lars; Hansen, Andreas; Bauer, Christoph Physical Chemistry Chemical Physics, Vol. 19, Issue 48 https://doi.org/10.1039/c7cp04913g	journal	January 2017
Jacob’s ladder of density functional approximations for the exchange-correlation energy Perdew, John P. Density functional theory and its application to materials, AIP Conference Proceedings https://doi.org/10.1063/1.1390175	conference	January 2001
Fractional spins and static correlation error in density functional theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao The Journal of Chemical Physics, Vol. 129, Issue 12 https://doi.org/10.1063/1.2987202	journal	September 2008
Accurate all-electron correlation energies for the closed-shell atoms from Ar to Rn and their relationship to the corresponding MP2 correlation energies McCarthy, Shane P.; Thakkar, Ajit J. The Journal of Chemical Physics, Vol. 134, Issue 4 https://doi.org/10.1063/1.3547262	journal	January 2011
A simple measure of electron localization in atomic and molecular systems Becke, A. D.; Edgecombe, K. E. The Journal of Chemical Physics, Vol. 92, Issue 9 https://doi.org/10.1063/1.458517	journal	May 1990
Exchange‐correlation potentials Tozer, David J.; Ingamells, Victoria E.; Handy, Nicholas C. The Journal of Chemical Physics, Vol. 105, Issue 20 https://doi.org/10.1063/1.472753	journal	November 1996
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
Assessment of Gaussian-3 and density functional theories for a larger experimental test set Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C. The Journal of Chemical Physics, Vol. 112, Issue 17 https://doi.org/10.1063/1.481336	journal	May 2000
Gedanken densities and exact constraints in density functional theory Perdew, John P.; Ruzsinszky, Adrienn; Sun, Jianwei The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4870763	journal	May 2014
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
Subtlety of TiO ₂ phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error Zhang, Yubo; Furness, James W.; Xiao, Bing The Journal of Chemical Physics, Vol. 150, Issue 1 https://doi.org/10.1063/1.5055623	journal	January 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
Comment on “Regularized SCAN functional” [J. Chem. Phys. 150, 161101 (2019)] Mejía-Rodríguez, D.; Trickey, S. B. The Journal of Chemical Physics, Vol. 151, Issue 20 https://doi.org/10.1063/1.5120408	journal	November 2019
Response to “Comment on ‘Regularized SCAN functional’” [J. Chem. Phys. 151, 207101 (2019)] Bartók, Albert P.; Yates, Jonathan R. The Journal of Chemical Physics, Vol. 151, Issue 20 https://doi.org/10.1063/1.5128484	journal	November 2019
Examining the order-of-limits problem and lattice constant performance of the Tao–Mo functional Furness, James W.; Sengupta, Niladri; Ning, Jinliang The Journal of Chemical Physics, Vol. 152, Issue 24 https://doi.org/10.1063/5.0008014	journal	June 2020
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory Kaplan, Aaron D.; Santra, Biswajit; Bhattarai, Puskar The Journal of Chemical Physics, Vol. 153, Issue 7 https://doi.org/10.1063/5.0017805	journal	August 2020
r ² SCAN-3c: A “Swiss army knife” composite electronic-structure method Grimme, Stefan; Hansen, Andreas; Ehlert, Sebastian The Journal of Chemical Physics, Vol. 154, Issue 6 https://doi.org/10.1063/5.0040021	journal	February 2021
r ² SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications Ehlert, Sebastian; Huniar, Uwe; Ning, Jinliang The Journal of Chemical Physics, Vol. 154, Issue 6 https://doi.org/10.1063/5.0041008	journal	February 2021
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
Ab initio theory and modeling of water Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C. Proceedings of the National Academy of Sciences, Vol. 114, Issue 41 https://doi.org/10.1073/pnas.1712499114	journal	September 2017
Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality Patra, Abhirup; Bates, Jefferson E.; Sun, Jianwei Proceedings of the National Academy of Sciences, Vol. 114, Issue 44 https://doi.org/10.1073/pnas.1713320114	journal	October 2017
Competing stripe and magnetic phases in the cuprates from first principles Zhang, Yubo; Lane, Christopher; Furness, James W. Proceedings of the National Academy of Sciences, Vol. 117, Issue 1 https://doi.org/10.1073/pnas.1910411116	journal	December 2019
Accurate ab initio potential for argon dimer including highly repulsive region Patkowski, Konrad; Murdachaew, Garold; Fou, Cheng-Ming Molecular Physics, Vol. 103, Issue 15-16 https://doi.org/10.1080/00268970500130241	journal	August 2005
Evaluating density functional performance for the quasi-two-dimensional electron gas Pollack, L.; Perdew, J. P. Journal of Physics: Condensed Matter, Vol. 12, Issue 7, p. 1239-1252 https://doi.org/10.1088/0953-8984/12/7/308	journal	February 2000
Performance of various density-functional approximations for cohesive properties of 64 bulk solids Zhang, Guo-Xu; Reilly, Anthony M.; Tkatchenko, Alexandre New Journal of Physics, Vol. 20, Issue 6 https://doi.org/10.1088/1367-2630/aac7f0	journal	June 2018
Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations Pitarke, J.; Eguiluz, A. Physical Review B, Vol. 63, Issue 4 https://doi.org/10.1103/PhysRevB.63.045116	journal	January 2001
High-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input Constantin, Lucian A.; Pitarke, J. M.; Dobson, J. F. Physical Review Letters, Vol. 100, Issue 3 https://doi.org/10.1103/PhysRevLett.100.036401	journal	January 2008
Correlation Energy of an Electron Gas with a Slowly Varying High Density Ma, SHANG-kENG; Brueckner, Keith A. Physical Review, Vol. 165, Issue 1 https://doi.org/10.1103/physrev.165.18	journal	January 1968
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms Levy, Mel; Perdew, John P. Physical Review A, Vol. 32, Issue 4 https://doi.org/10.1103/physreva.32.2010	journal	October 1985
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/physreva.38.3098	journal	September 1988
Exchange holes in inhomogeneous systems: A coordinate-space model Becke, A. D.; Roussel, M. R. Physical Review A, Vol. 39, Issue 8 https://doi.org/10.1103/physreva.39.3761	journal	April 1989
Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole Levy, Mel Physical Review A, Vol. 43, Issue 9 https://doi.org/10.1103/physreva.43.4637	journal	May 1991
Requirements for correlation energy density functionals from coordinate transformations Görling, Andreas; Levy, Mel Physical Review A, Vol. 45, Issue 3 https://doi.org/10.1103/physreva.45.1509	journal	February 1992
Ground-state correlation energies for atomic ions with 3 to 18 electrons Chakravorty, Subhas J.; Gwaltney, Steven R.; Davidson, Ernest R. Physical Review A, Vol. 47, Issue 5 https://doi.org/10.1103/physreva.47.3649	journal	May 1993
Theory of Metal Surfaces: Charge Density and Surface Energy Lang, N. D.; Kohn, W. Physical Review B, Vol. 1, Issue 12 https://doi.org/10.1103/physrevb.1.4555	journal	June 1970
Coulomb correlation in noncollinear antiferromagnetic α -Mn Pulkkinen, Aki; Barbiellini, Bernardo; Nokelainen, Johannes Physical Review B, Vol. 101, Issue 7 https://doi.org/10.1103/physrevb.101.075115	journal	February 2020
Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U Zhang, Yubo; Furness, James; Zhang, Ruiqi Physical Review B, Vol. 102, Issue 4 https://doi.org/10.1103/physrevb.102.045112	journal	July 2020
Meta-GGA performance in solids at almost GGA cost Mejía-Rodríguez, Daniel; Trickey, S. B. Physical Review B, Vol. 102, Issue 12 https://doi.org/10.1103/physrevb.102.121109	journal	September 2020
Highly accurate and constrained density functional obtained with differentiable programming Dick, Sebastian; Fernandez-Serra, Marivi Physical Review B, Vol. 104, Issue 16 https://doi.org/10.1103/physrevb.104.l161109	journal	October 2021
Gradient expansion of the exchange-energy density functional: Effect of taking limits in the wrong order Kleinman, Leonard; Lee, Seongbok Physical Review B, Vol. 37, Issue 9 https://doi.org/10.1103/physrevb.37.4634	journal	March 1988
Spin scaling of the electron-gas correlation energy in the high-density limit Wang, Yue; Perdew, John P. Physical Review B, Vol. 43, Issue 11 https://doi.org/10.1103/physrevb.43.8911	journal	April 1991
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
Tight bound and convexity constraint on the exchange-correlation-energy functional in the low-density limit, and other formal tests of generalized-gradient approximations Levy, Mel; Perdew, John P. Physical Review B, Vol. 48, Issue 16 https://doi.org/10.1103/physrevb.48.11638	journal	October 1993
Gradient expansion of the exchange energy from second-order density response theory Svendsen, P. S.; von Barth, U. Physical Review B, Vol. 54, Issue 24 https://doi.org/10.1103/physrevb.54.17402	journal	December 1996
Tests of a ladder of density functionals for bulk solids and surfaces Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin Physical Review B, Vol. 69, Issue 7 https://doi.org/10.1103/physrevb.69.075102	journal	February 2004
Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method Sun, Jianwei; Marsman, Martijn; Csonka, Gábor I. Physical Review B, Vol. 84, Issue 3 https://doi.org/10.1103/physrevb.84.035117	journal	July 2011
Lattice constants from semilocal density functionals with zero-point phonon correction Hao, Pan; Fang, Yuan; Sun, Jianwei Physical Review B, Vol. 85, Issue 1 https://doi.org/10.1103/physrevb.85.014111	journal	January 2012
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
More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme Yang, Zeng-hui; Peng, Haowei; Sun, Jianwei Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/physrevb.93.205205	journal	May 2016
Dependence of the structure and dynamics of liquid silicon on the choice of density functional approximation Remsing, Richard C.; Klein, Michael L.; Sun, Jianwei Physical Review B, Vol. 96, Issue 2 https://doi.org/10.1103/physrevb.96.024203	journal	July 2017
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA Zhang, Yubo; Sun, Jianwei; Perdew, John P. Physical Review B, Vol. 96, Issue 3 https://doi.org/10.1103/physrevb.96.035143	journal	July 2017
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
Nonuniform Scaling Applied to Surface Energies of Transition Metals Chiodo, Letizia; Constantin, Lucian A.; Fabiano, Eduardo Physical Review Letters, Vol. 108, Issue 12 https://doi.org/10.1103/physrevlett.108.126402	journal	March 2012
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds Sun, Jianwei; Xiao, Bing; Fang, Yuan Physical Review Letters, Vol. 111, Issue 10 https://doi.org/10.1103/physrevlett.111.106401	journal	September 2013
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
Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole Perdew, John P. Physical Review Letters, Vol. 55, Issue 16 https://doi.org/10.1103/physrevlett.55.1665	journal	October 1985
Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole Perdew, John P. Physical Review Letters, Vol. 55, Issue 21 https://doi.org/10.1103/physrevlett.55.2370.2	journal	November 1985
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
Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation Perdew, John P.; Kurth, Stefan; Zupan, Aleš Physical Review Letters, Vol. 82, Issue 12 https://doi.org/10.1103/physrevlett.82.2544	journal	March 1999
Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications Sai Gautam, Gopalakrishnan; Carter, Emily A. Physical Review Materials, Vol. 2, Issue 9 https://doi.org/10.1103/physrevmaterials.2.095401	journal	September 2018
Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations Neupane, Bimal; Tang, Hong; Nepal, Niraj K. Physical Review Materials, Vol. 5, Issue 6 https://doi.org/10.1103/physrevmaterials.5.063803	journal	June 2021
Tin-pest problem as a test of density functionals using high-throughput calculations Mehl, Michael J.; Ronquillo, Mateo; Hicks, David Physical Review Materials, Vol. 5, Issue 8 https://doi.org/10.1103/physrevmaterials.5.083608	journal	August 2021
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
Density functional theory is straying from the path toward the exact functional Medvedev, Michael G.; Bushmarinov, Ivan S.; Sun, Jianwei Science, Vol. 355, Issue 6320 https://doi.org/10.1126/science.aah5975	journal	January 2017
Pushing the frontiers of density functionals by solving the fractional electron problem Kirkpatrick, James; McMorrow, Brendan; Turban, David H. P. Science, Vol. 374, Issue 6573 https://doi.org/10.1126/science.abj6511	journal	December 2021
Artificial intelligence “sees” split electrons Perdew, John P. Science, Vol. 374, Issue 6573 https://doi.org/10.1126/science.abm2445	journal	December 2021

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Title: Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

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