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Title: M06-SX screened-exchange density functional for chemistry and solid-state physics

Abstract

Screened-exchange hybrid density functionals are especially recommended for solid-state systems because they combine the advantages of hybrid functionals with the correct physics and lower computational cost associated with the attenuation of Hartree–Fock exchange at long range. We present a screened-exchange hybrid functional, M06-SX, that combines the functional form of the local revM06-L functional with a percentage of short-range nonlocal Hartree–Fock exchange. The M06-SX functional gives good results not only for a large set of training data but also for several databases quite different from the training data. The mean unsigned error (MUE) of the M06-SX functional is 2.85 kcal/mol for 418 atomic and molecular energies (AME418) in Minnesota Database 2019, which is better than all five other screened-exchange hybrid functionals tested in this work. The M06-SX functional also gives especially good results for semiconductor band gaps, molecular dissociation energies, noncovalent interactions, barrier heights, and electronic excitation energies excluding long-range charge transfer excitations. For the LC18 lattice constants database, the M06-SX functional gives an MUE of only 0.034 Å. Therefore, the M06-SX functional is well suited for studying molecular chemistry as well as solid-state physics.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [4]; ORCiD logo [2]; ORCiD logo [3]
+ Show Author Affiliations
  1. The National and Local Joint Engineering Laboratory of Animal Peptide Drug Development, College of Life Sciences, Hunan Normal University, Changsha 410006, China,, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China,
  2. Department of Chemistry, University of Minnesota, Minneapolis, MN 55455-0431,, Chemical Theory Center, University of Minnesota, Minneapolis, MN 55455-0431,, Nanoporous Materials Genome Center, University of Minnesota, Minneapolis, MN 55455-0431,, Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431,
  3. Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China,, New York University–East China Normal University Center for Computational Chemistry, New York University Shanghai, Shanghai 200062, China
  4. The National and Local Joint Engineering Laboratory of Animal Peptide Drug Development, College of Life Sciences, Hunan Normal University, Changsha 410006, China,
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Org.:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; Ministry of Science and Technology of China; National Natural Science Foundation of China (NSFC); Shanghai Municipal Natural Science Foundation; Hunan Province
OSTI Identifier:
1592481
Alternate Identifier(s):
OSTI ID: 1801866
Grant/Contract Number:  
FG02-17ER16362; SC0008688; 2016YFA0501700; 21922301; 21903024; 21673074; 21761132022; U1805235; 31770832; 31570782; 2019RS1034; 18ZR1412600
Resource Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 117 Journal Issue: 5; Journal ID: ISSN 0027-8424
Publisher:
Proceedings of the National Academy of Sciences
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; band gap; condensed-matter theory; Kohn-Sham density functional theory; lattice constants; molecular energetics

Citation Formats

Wang, Ying, Verma, Pragya, Zhang, Lujia, Li, Yaqi, Liu, Zhonghua, Truhlar, Donald G., and He, Xiao. M06-SX screened-exchange density functional for chemistry and solid-state physics. United States: N. p., 2020. Web. doi:10.1073/pnas.1913699117.
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Wang, Ying, Verma, Pragya, Zhang, Lujia, Li, Yaqi, Liu, Zhonghua, Truhlar, Donald G., & He, Xiao. M06-SX screened-exchange density functional for chemistry and solid-state physics. United States. https://doi.org/10.1073/pnas.1913699117
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Wang, Ying, Verma, Pragya, Zhang, Lujia, Li, Yaqi, Liu, Zhonghua, Truhlar, Donald G., and He, Xiao. Fri . "M06-SX screened-exchange density functional for chemistry and solid-state physics". United States. https://doi.org/10.1073/pnas.1913699117.
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@article{osti_1592481,
title = {M06-SX screened-exchange density functional for chemistry and solid-state physics},
author = {Wang, Ying and Verma, Pragya and Zhang, Lujia and Li, Yaqi and Liu, Zhonghua and Truhlar, Donald G. and He, Xiao},
abstractNote = {Screened-exchange hybrid density functionals are especially recommended for solid-state systems because they combine the advantages of hybrid functionals with the correct physics and lower computational cost associated with the attenuation of Hartree–Fock exchange at long range. We present a screened-exchange hybrid functional, M06-SX, that combines the functional form of the local revM06-L functional with a percentage of short-range nonlocal Hartree–Fock exchange. The M06-SX functional gives good results not only for a large set of training data but also for several databases quite different from the training data. The mean unsigned error (MUE) of the M06-SX functional is 2.85 kcal/mol for 418 atomic and molecular energies (AME418) in Minnesota Database 2019, which is better than all five other screened-exchange hybrid functionals tested in this work. The M06-SX functional also gives especially good results for semiconductor band gaps, molecular dissociation energies, noncovalent interactions, barrier heights, and electronic excitation energies excluding long-range charge transfer excitations. For the LC18 lattice constants database, the M06-SX functional gives an MUE of only 0.034 Å. Therefore, the M06-SX functional is well suited for studying molecular chemistry as well as solid-state physics.},
doi = {10.1073/pnas.1913699117},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 5,
volume = 117,
place = {United States},
year = {2020},
month = {1}
}
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https://doi.org/10.1073/pnas.1913699117
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Works referenced in this record:

Can short-range hybrids describe long-range-dependent properties?
journal, July 2009

  • Henderson, Thomas M.; Izmaylov, Artur F.; Scalmani, Giovanni
  • The Journal of Chemical Physics, Vol. 131, Issue 4
  • DOI: 10.1063/1.3185673

The Optical Resonances in Carbon Nanotubes Arise from Excitons
journal, May 2005

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

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
journal, March 2014

  • Peverati, Roberto; Truhlar, Donald G.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
  • DOI: 10.1098/rsta.2012.0476

Dielectric Screening Meets Optimally Tuned Density Functionals
journal, April 2018

HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies
journal, January 2017

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
journal, February 2016

  • Yu, Haoyu S.; He, Xiao; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 3
  • DOI: 10.1021/acs.jctc.5b01082

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

Gap renormalization of molecular crystals from density-functional theory
journal, August 2013

Performance of Density Functionals for Activation Energies of Re-Catalyzed Organic Reactions
journal, January 2014

  • Sun, Yihua; Chen, Hui
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 2
  • DOI: 10.1021/ct4010855

Screened hybrid density functionals applied to solids
journal, April 2006

  • Paier, J.; Marsman, M.; Hummer, K.
  • The Journal of Chemical Physics, Vol. 124, Issue 15
  • DOI: 10.1063/1.2187006

Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles
journal, March 2012

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids
journal, June 2015

  • Ferrari, Anna Maria; Orlando, Roberto; Rérat, Michel
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00199

Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems
journal, September 2006

  • Izmaylov, Artur F.; Scuseria, Gustavo E.; Frisch, Michael J.
  • The Journal of Chemical Physics, Vol. 125, Issue 10
  • DOI: 10.1063/1.2347713

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment
journal, January 2010

  • Caricato, Marco; Trucks, Gary W.; Frisch, Michael J.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 2
  • DOI: 10.1021/ct9005129

A new inhomogeneity parameter in density-functional theory
journal, August 1998

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 109, Issue 6
  • DOI: 10.1063/1.476722

Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules
journal, February 2015

  • Piccardo, Matteo; Penocchio, Emanuele; Puzzarini, Cristina
  • The Journal of Physical Chemistry A, Vol. 119, Issue 10
  • DOI: 10.1021/jp511432m

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
journal, December 2011

  • Peverati, Roberto; Truhlar, Donald G.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 1
  • DOI: 10.1021/jz201525m

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
journal, May 2008

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 128, Issue 18
  • DOI: 10.1063/1.2912068

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions
journal, October 2015

  • Hoyer, Chad E.; Gagliardi, Laura; Truhlar, Donald G.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 21
  • DOI: 10.1021/acs.jpclett.5b01888

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
journal, October 2008

  • Zhao, Yan; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 11
  • DOI: 10.1021/ct800246v

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation
journal, January 2016

  • Hoyer, Chad E.; Ghosh, Soumen; Truhlar, Donald G.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 3
  • DOI: 10.1021/acs.jpclett.5b02773

Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
journal, March 2018

  • Husch, Tamara; Freitag, Leon; Reiher, Markus
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 5
  • DOI: 10.1021/acs.jctc.8b00061

New exchange-correlation density functionals: The role of the kinetic-energy density
journal, June 2002

  • Boese, A. Daniel; Handy, Nicholas C.
  • The Journal of Chemical Physics, Vol. 116, Issue 22
  • DOI: 10.1063/1.1476309

Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter
journal, October 2013

Improved hybrid functional for solids: The HSEsol functional
journal, January 2011

  • Schimka, Laurids; Harl, Judith; Kresse, Georg
  • The Journal of Chemical Physics, Vol. 134, Issue 2
  • DOI: 10.1063/1.3524336

First principles band structure calculations based on self-consistent screened Hartree–Fock exchange potential
journal, April 2009

  • Shimazaki, Tomomi; Asai, Yoshihiro
  • The Journal of Chemical Physics, Vol. 130, Issue 16
  • DOI: 10.1063/1.3119259

Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals
journal, November 2018

  • Bhandari, Srijana; Cheung, Margaret S.; Geva, Eitan
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 12
  • DOI: 10.1021/acs.jctc.8b00876

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
journal, January 2013

  • Sun, Jianwei; Haunschild, Robin; Xiao, Bing
  • The Journal of Chemical Physics, Vol. 138, Issue 4
  • DOI: 10.1063/1.4789414

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
journal, March 2009

  • Stein, Tamar; Kronik, Leeor; Baer, Roi
  • Journal of the American Chemical Society, Vol. 131, Issue 8
  • DOI: 10.1021/ja8087482

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
journal, April 2008

  • Schreiber, Marko; Silva-Junior, Mario R.; Sauer, Stephan P. A.
  • The Journal of Chemical Physics, Vol. 128, Issue 13
  • DOI: 10.1063/1.2889385

Electronic Structure
book, January 2004

Dielectric-dependent hybrid functionals for heterogeneous materials
journal, July 2019

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies
journal, December 2012

  • Isegawa, Miho; Peverati, Roberto; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 137, Issue 24
  • DOI: 10.1063/1.4769078

Performance of Density Functionals for Activation Energies of Zr-Mediated Reactions
journal, October 2013

  • Sun, Yuanyuan; Chen, Hui
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 11
  • DOI: 10.1021/ct400432x

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
journal, January 2006

  • Zhao, Yan; Schultz, Nathan E.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 2, Issue 2
  • DOI: 10.1021/ct0502763

Revised M06 density functional for main-group and transition-metal chemistry
journal, September 2018

  • Wang, Ying; Verma, Pragya; Jin, Xinsheng
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 41
  • DOI: 10.1073/pnas.1810421115

Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
journal, January 2015

  • Yu, Haoyu S.; Zhang, Wenjing; Verma, Pragya
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 18
  • DOI: 10.1039/C5CP01425E

Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond
journal, July 2018

  • Maier, Toni M.; Arbuznikov, Alexei V.; Kaupp, Martin
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 9, Issue 1
  • DOI: 10.1002/wcms.1378

Band structure calculations based on screened Fock exchange method
journal, November 2008

Photoexcitation of 11-Z-cis-7,8-dihydro retinal and 11-Z-cis retinal: A comparative computational study
journal, February 2009

Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional
journal, May 2018

  • Manna, Arun K.; Refaely-Abramson, Sivan; Reilly, Anthony M.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 6
  • DOI: 10.1021/acs.jctc.7b01058

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
journal, January 2008

  • Chai, Jeng-Da; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 44
  • DOI: 10.1039/b810189b

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

  • Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21759

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
journal, March 2005

  • Zhao, Yan; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 1, Issue 3
  • DOI: 10.1021/ct049851d

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties
journal, February 2019

  • Verma, Pragya; Wang, Ying; Ghosh, Soumen
  • The Journal of Physical Chemistry A, Vol. 123, Issue 13
  • DOI: 10.1021/acs.jpca.8b11499

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
journal, July 2011

  • Řezáč, Jan; Riley, Kevin E.; Hobza, Pavel
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 8
  • DOI: 10.1021/ct2002946

Self-consistent hybrid functional for condensed systems
journal, May 2014

Accurate treatment of solids with the HSE screened hybrid
journal, October 2010

  • Henderson, Thomas M.; Paier, Joachim; Scuseria, Gustavo E.
  • physica status solidi (b), Vol. 248, Issue 4
  • DOI: 10.1002/pssb.201046303

New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals
journal, July 2014

  • Weymuth, Thomas; Couzijn, Erik P. A.; Chen, Peter
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct500248h

How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?
journal, May 2011

  • Xu, Xuefei; Alecu, I. M.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 6
  • DOI: 10.1021/ct2001057

Density Functionals for Inorganometallic and Organometallic Chemistry
journal, December 2005

  • Schultz, Nathan E.; Zhao, Yan; Truhlar, Donald G.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 49
  • DOI: 10.1021/jp0539223

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
journal, January 2012

  • Peverati, Roberto; Truhlar, Donald G.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 47
  • DOI: 10.1039/c2cp42576a

Assessment of DFT Methods for Computing Activation Energies of Mo/W-Mediated Reactions
journal, September 2015

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Orbital-dependent density functionals: Theory and applications
journal, January 2008

Density functional approximations for charge transfer excitations with intermediate spatial overlap
journal, January 2010

  • Li, Ruifang; Zheng, Jingjing; Truhlar, Donald G.
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 39
  • DOI: 10.1039/c0cp00549e

Density-based mixing parameter for hybrid functionals
journal, January 2011

  • Marques, Miguel A. L.; Vidal, Julien; Oliveira, Micael J. T.
  • Physical Review B, Vol. 83, Issue 3
  • DOI: 10.1103/PhysRevB.83.035119

Theoretical DFT study of homonuclear and binary transition-metal dimers
journal, January 2015

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer
journal, July 2015

  • Ghosh, Soumen; Sonnenberger, Andrew L.; Hoyer, Chad E.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 8
  • DOI: 10.1021/acs.jctc.5b00456

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
  • DOI: 10.1063/1.2370993

Density Functional Theory Study of Optical Transitions in Semiconducting Single-Walled Carbon Nanotubes
journal, August 2005

  • Barone, Verónica; Peralta, Juan E.; Wert, Michael
  • Nano Letters, Vol. 5, Issue 8
  • DOI: 10.1021/nl0506352

Perspective: Kohn-Sham density functional theory descending a staircase
journal, October 2016

  • Yu, Haoyu S.; Li, Shaohong L.; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 145, Issue 13
  • DOI: 10.1063/1.4963168

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

Assessing Excited State Methods by Adiabatic Excitation Energies
journal, July 2011

  • Send, Robert; Kühn, Michael; Furche, Filipp
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 8
  • DOI: 10.1021/ct200272b

Energetics of Atmospherically Implicated Clusters Made of Sulfuric Acid, Ammonia, and Dimethyl Amine
journal, April 2013

  • Leverentz, Hannah R.; Siepmann, J. Ilja; Truhlar, Donald G.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 18
  • DOI: 10.1021/jp402346u

Exciton binding energies in carbon nanotubes from two-photon photoluminescence
journal, December 2005

Defect levels through hybrid density functionals: Insights and applications
journal, March 2011

  • Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo
  • physica status solidi (b), Vol. 248, Issue 4
  • DOI: 10.1002/pssb.201046195

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
journal, February 2012

  • Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541
  • DOI: 10.1021/ct200866d

Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators
journal, July 2018

Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
journal, October 2005

  • Zhao, Yan; Schultz, Nathan E.; Truhlar, D. G.
  • The Journal of Chemical Physics, Vol. 123, Issue 16
  • DOI: 10.1063/1.2126975

Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
journal, July 2017

  • Wang, Ying; Jin, Xinsheng; Yu, Haoyu S.
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 32
  • DOI: 10.1073/pnas.1705670114

Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
journal, May 2012

  • Moussa, Jonathan E.; Schultz, Peter A.; Chelikowsky, James R.
  • The Journal of Chemical Physics, Vol. 136, Issue 20
  • DOI: 10.1063/1.4722993

Electronic structure of aqueous solutions: Bridging the gap between theory and experiments
journal, June 2017

A novel form for the exchange-correlation energy functional
journal, July 1998

  • Van Voorhis, Troy; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 109, Issue 2
  • DOI: 10.1063/1.476577

Development and assessment of new exchange-correlation functionals
journal, October 1998

  • Hamprecht, Fred A.; Cohen, Aron J.; Tozer, David J.
  • The Journal of Chemical Physics, Vol. 109, Issue 15
  • DOI: 10.1063/1.477267

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
journal, October 2011

  • Peverati, Roberto; Truhlar, Donald G.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 21
  • DOI: 10.1021/jz201170d
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