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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; ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1592481
Grant/Contract Number:  
FG02-17ER16362
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

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. doi: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. doi: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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DOI: 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

Electron-Phonon Renormalization of the Direct Band Gap of Diamond
journal, December 2010

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

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988

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

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

Good semiconductor band gaps with a modified local-density approximation
journal, April 1990

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

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

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

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

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

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
journal, January 2017

  • Goerigk, Lars; Hansen, Andreas; Bauer, Christoph
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 48
  • DOI: 10.1039/C7CP04913G

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

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003

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

Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?
journal, January 2017

  • Verma, Pragya; Truhlar, Donald G.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 20
  • DOI: 10.1039/C7CP01576C

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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