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:
- 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.
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.
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.
@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}
}
DOI: 10.1073/pnas.1913699117
Web of Science
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
The Optical Resonances in Carbon Nanotubes Arise from Excitons
journal, May 2005
- Wang, F.
- Science, Vol. 308, Issue 5723
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
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
Dielectric Screening Meets Optimally Tuned Density Functionals
journal, April 2018
- Kronik, Leeor; Kümmel, Stephan
- Advanced Materials, Vol. 30, Issue 41
HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies
journal, January 2017
- Verma, Pragya; Truhlar, Donald G.
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 2
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
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
Gap renormalization of molecular crystals from density-functional theory
journal, August 2013
- Refaely-Abramson, Sivan; Sharifzadeh, Sahar; Jain, Manish
- Physical Review B, Vol. 88, Issue 8
Electron-Phonon Renormalization of the Direct Band Gap of Diamond
journal, December 2010
- Giustino, Feliciano; Louie, Steven G.; Cohen, Marvin L.
- Physical Review Letters, Vol. 105, Issue 26
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
Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988
- Becke, A. D.
- Physical Review A, Vol. 38, Issue 6
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
Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles
journal, March 2012
- Sharifzadeh, Sahar; Biller, Ariel; Kronik, Leeor
- Physical Review B, Vol. 85, Issue 12
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
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
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
A new inhomogeneity parameter in density-functional theory
journal, August 1998
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 109, Issue 6
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
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
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
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
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
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
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
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
Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter
journal, October 2013
- Koller, David; Blaha, Peter; Tran, Fabien
- Journal of Physics: Condensed Matter, Vol. 25, Issue 43
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
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007
- Zhao, Yan; Truhlar, Donald G.
- Theoretical Chemistry Accounts, Vol. 120, Issue 1-3
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
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
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
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
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
Dielectric-dependent hybrid functionals for heterogeneous materials
journal, July 2019
- Zheng, Huihuo; Govoni, Marco; Galli, Giulia
- Physical Review Materials, Vol. 3, Issue 7
Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments
journal, December 2017
- Gerosa, M.; Bottani, C. E.; Di Valentin, C.
- Journal of Physics: Condensed Matter, Vol. 30, Issue 4
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
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
Good semiconductor band gaps with a modified local-density approximation
journal, April 1990
- Bylander, D. M.; Kleinman, Leonard
- Physical Review B, Vol. 41, Issue 11
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
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
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
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
Band structure calculations based on screened Fock exchange method
journal, November 2008
- Shimazaki, Tomomi; Asai, Yoshihiro
- Chemical Physics Letters, Vol. 466, Issue 1-3
Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation
journal, April 2013
- Isegawa, Miho; Truhlar, Donald G.
- The Journal of Chemical Physics, Vol. 138, Issue 13
Photoexcitation of 11-Z-cis-7,8-dihydro retinal and 11-Z-cis retinal: A comparative computational study
journal, February 2009
- Zaari, Ryan R.; Wong, Stephanie Y. Y.
- Chemical Physics Letters, Vol. 469, Issue 1-3
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
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
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
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
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
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
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
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
Self-consistent hybrid functional for condensed systems
journal, May 2014
- Skone, Jonathan H.; Govoni, Marco; Galli, Giulia
- Physical Review B, Vol. 89, Issue 19
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
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
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
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
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
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
Assessment of DFT Methods for Computing Activation Energies of Mo/W-Mediated Reactions
journal, September 2015
- Hu, Lianrui; Chen, Hui
- Journal of Chemical Theory and Computation, Vol. 11, Issue 10
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
Orbital-dependent density functionals: Theory and applications
journal, January 2008
- Kümmel, Stephan; Kronik, Leeor
- Reviews of Modern Physics, Vol. 80, Issue 1
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
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
Theoretical DFT study of homonuclear and binary transition-metal dimers
journal, January 2015
- Posada-Borbón, Alvaro; Posada-Amarillas, Alvaro
- Chemical Physics Letters, Vol. 618
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
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
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
journal, January 2016
- Yu, Haoyu S.; He, Xiao; Li, Shaohong L.
- Chemical Science, Vol. 7, Issue 8
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
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
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
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
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
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
Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the plus Bethe-Salpeter approach
journal, June 2019
- Wing, Dahvyd; Haber, Jonah B.; Noff, Roy
- Physical Review Materials, Vol. 3, Issue 6
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003
- Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N.
- Physical Review Letters, Vol. 91, Issue 14
Exciton binding energies in carbon nanotubes from two-photon photoluminescence
journal, December 2005
- Maultzsch, J.; Pomraenke, R.; Reich, S.
- Physical Review B, Vol. 72, Issue 24
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
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
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
Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators
journal, July 2018
- Chen, Wei; Miceli, Giacomo; Rignanese, Gian-Marco
- Physical Review Materials, Vol. 2, Issue 7
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
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
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
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
Electronic structure of aqueous solutions: Bridging the gap between theory and experiments
journal, June 2017
- Pham, Tuan Anh; Govoni, Marco; Seidel, Robert
- Science Advances, Vol. 3, Issue 6
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
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
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