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Title: Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1325848
Grant/Contract Number:  
SC0010499
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 94 Journal Issue: 11; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Brandenburg, J. G., Bates, J. E., Sun, J., and Perdew, J. P. Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.115144.
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Brandenburg, J. G., Bates, J. E., Sun, J., & Perdew, J. P. Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction. United States. https://doi.org/10.1103/PhysRevB.94.115144
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Brandenburg, J. G., Bates, J. E., Sun, J., and Perdew, J. P. Wed . "Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction". United States. https://doi.org/10.1103/PhysRevB.94.115144.
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@article{osti_1325848,
title = {Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction},
author = {Brandenburg, J. G. and Bates, J. E. and Sun, J. and Perdew, J. P.},
abstractNote = {},
doi = {10.1103/PhysRevB.94.115144},
journal = {Physical Review B},
number = 11,
volume = 94,
place = {United States},
year = {Wed Sep 21 00:00:00 EDT 2016},
month = {Wed Sep 21 00:00:00 EDT 2016}
}
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Works referenced in this record:

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

Nonlocal van der Waals density functional made simple and efficient
journal, January 2013

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

Dispersion interactions from a local polarizability model
journal, June 2010

More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
journal, May 2016

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters
journal, March 2009

  • Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; van Duin, Adri C. T.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 4
  • DOI: 10.1021/ct800549f

Projector augmented-wave method
journal, December 1994

Semiempirical hybrid density functional with perturbative second-order correlation
journal, January 2006

  • Grimme, Stefan
  • The Journal of Chemical Physics, Vol. 124, Issue 3
  • DOI: 10.1063/1.2148954

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals
journal, January 2010

  • Wheeler, Steven E.; Houk, K. N.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 2
  • DOI: 10.1021/ct900639j

Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory
journal, January 2013

  • Maurer, Simon A.; Lambrecht, Daniel S.; Kussmann, Jörg
  • The Journal of Chemical Physics, Vol. 138, Issue 1
  • DOI: 10.1063/1.4770502

Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
journal, August 2012

  • Sun, Jianwei; Xiao, Bing; Ruzsinszky, Adrienn
  • The Journal of Chemical Physics, Vol. 137, Issue 5
  • DOI: 10.1063/1.4742312

Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase
journal, January 2013

  • Grimme, Stefan; Steinmetz, Marc
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 38
  • DOI: 10.1039/c3cp52293h

Auxiliary basis sets to approximate Coulomb potentials
journal, June 1995

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

A Major Advance in Crystal Structure Prediction
journal, March 2008

  • Neumann, Marcus A.; Leusen, Frank J. J.; Kendrick, John
  • Angewandte Chemie International Edition, Vol. 47, Issue 13
  • DOI: 10.1002/anie.200704247

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
journal, January 2011

  • Goerigk, Lars; Grimme, Stefan
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 14
  • DOI: 10.1039/c0cp02984j

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
journal, January 2016

  • Brauer, Brina; Kesharwani, Manoj K.; Kozuch, Sebastian
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 31
  • DOI: 10.1039/C6CP00688D

Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr
journal, December 2003

  • Weigend, Florian; Furche, Filipp; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 119, Issue 24
  • DOI: 10.1063/1.1627293

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464304

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
journal, February 2011

  • Burns, Lori A.; Mayagoitia, Álvaro Vázquez-; Sumpter, Bobby G.
  • The Journal of Chemical Physics, Vol. 134, Issue 8
  • DOI: 10.1063/1.3545971

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Comment on “Generalized Gradient Approximation Made Simple”
journal, January 1998

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

Nobel Lecture: Electronic structure of matter—wave functions and density functionals
journal, October 1999

Accurate Coulomb-fitting basis sets for H to Rn
journal, January 2006

  • Weigend, Florian
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 9
  • DOI: 10.1039/b515623h

Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
journal, April 2004

  • Perdew, John P.; Tao, Jianmin; Staroverov, Viktor N.
  • The Journal of Chemical Physics, Vol. 120, Issue 15
  • DOI: 10.1063/1.1665298

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients
journal, January 2006

  • Becke, Axel D.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 124, Issue 1
  • DOI: 10.1063/1.2139668

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

Geometries of Transition-Metal Complexes from Density-Functional Theory
journal, June 2006

  • Bühl, Michael; Kabrede, Hendrik
  • Journal of Chemical Theory and Computation, Vol. 2, Issue 5
  • DOI: 10.1021/ct6001187

Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches
journal, March 2015

  • Witte, Jonathon; Goldey, Matthew; Neaton, Jeffrey B.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 4
  • DOI: 10.1021/ct501050s

Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation
journal, November 2013

  • Burow, Asbjörn M.; Bates, Jefferson E.; Furche, Filipp
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 1
  • DOI: 10.1021/ct4008553

Turbomole
journal, July 2013

  • Furche, Filipp; Ahlrichs, Reinhart; Hättig, Christof
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 2
  • DOI: 10.1002/wcms.1162

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

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

Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions
journal, September 2015

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

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
journal, October 2011

  • Hujo, Waldemar; Grimme, Stefan
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 12
  • DOI: 10.1021/ct200644w

Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
journal, November 2012

  • Hao, Pan; Sun, Jianwei; Xiao, Bing
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300868x

Dispersion-Corrected Mean-Field Electronic Structure Methods
journal, April 2016

Predicting crystal structures of organic compounds
journal, January 2014

A density-functional model of the dispersion interaction
journal, October 2005

  • Becke, Axel D.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 123, Issue 15
  • DOI: 10.1063/1.2065267

Calculation of dispersion energies
journal, January 2012

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

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
journal, February 2015

  • Mardirossian, Narbe; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 142, Issue 7
  • DOI: 10.1063/1.4907719

Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation
journal, June 2014

  • Schütz, Martin; Masur, Oliver; Usvyat, Denis
  • The Journal of Chemical Physics, Vol. 140, Issue 24
  • DOI: 10.1063/1.4884156

Basis set consistent revision of the S22 test set of noncovalent interaction energies
journal, April 2010

  • Takatani, Tait; Hohenstein, Edward G.; Malagoli, Massimo
  • The Journal of Chemical Physics, Vol. 132, Issue 14
  • DOI: 10.1063/1.3378024

Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
journal, March 2011

  • Grimme, Stefan
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2
  • DOI: 10.1002/wcms.30

A local exchange-correlation potential for the spin polarized case. i
journal, July 1972

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
journal, July 2013

  • Reilly, Anthony M.; Tkatchenko, Alexandre
  • The Journal of Chemical Physics, Vol. 139, Issue 2
  • DOI: 10.1063/1.4812819

Many-body van der Waals interactions in molecules and condensed matter
journal, May 2014

  • DiStasio, Robert A.; Gobre, Vivekanand V.; Tkatchenko, Alexandre
  • Journal of Physics: Condensed Matter, Vol. 26, Issue 21
  • DOI: 10.1088/0953-8984/26/21/213202

Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals
journal, May 2012

  • Vydrov, Oleg A.; Van Voorhis, Troy
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 6
  • DOI: 10.1021/ct300081y

Implementation and assessment of a simple nonlocal van der Waals density functional
journal, April 2010

  • Vydrov, Oleg A.; Van Voorhis, Troy
  • The Journal of Chemical Physics, Vol. 132, Issue 16
  • DOI: 10.1063/1.3398840

Dispersionless Density Functional Theory
journal, December 2009

Nonlocal van der Waals density functional: The simpler the better
journal, December 2010

  • Vydrov, Oleg A.; Van Voorhis, Troy
  • The Journal of Chemical Physics, Vol. 133, Issue 24
  • DOI: 10.1063/1.3521275

Exchange-hole dipole moment and the dispersion interaction revisited
journal, October 2007

  • Becke, Axel D.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 127, Issue 15
  • DOI: 10.1063/1.2795701

Interaction of the van der Waals Type Between Three Atoms
journal, June 1943

  • Axilrod, B. M.; Teller, E.
  • The Journal of Chemical Physics, Vol. 11, Issue 6
  • DOI: 10.1063/1.1723844

Exchange-hole dipole moment and the dispersion interaction
journal, April 2005

  • Becke, Axel D.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 122, Issue 15
  • DOI: 10.1063/1.1884601

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

On some approximations in applications of X α theory
journal, October 1979

  • Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R.
  • The Journal of Chemical Physics, Vol. 71, Issue 8
  • DOI: 10.1063/1.438728

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
journal, January 2006

  • Jurečka, Petr; Šponer, Jiří; Černý, Jiří
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 17, p. 1985-1993
  • DOI: 10.1039/B600027D

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

Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit
journal, September 2015

  • Kruse, Holger; Mladek, Arnost; Gkionis, Konstantinos
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 10
  • DOI: 10.1021/acs.jctc.5b00515

DFT-D3 Study of Some Molecular Crystals
journal, March 2014

  • Moellmann, Jonas; Grimme, Stefan
  • The Journal of Physical Chemistry C, Vol. 118, Issue 14
  • DOI: 10.1021/jp501237c

Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources
journal, November 2015

  • Sure, Rebecca; Brandenburg, Jan Gerit; Grimme, Stefan
  • ChemistryOpen, Vol. 5, Issue 2
  • DOI: 10.1002/open.201500192

Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases
journal, May 1980

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

  • Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 96, Issue 9
  • DOI: 10.1063/1.462569

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
journal, July 2009

  • Johnson, Erin R.; Becke, Axel D.; Sherrill, C. David
  • The Journal of Chemical Physics, Vol. 131, Issue 3
  • DOI: 10.1063/1.3177061

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
journal, July 2013

  • Sedlak, Robert; Janowski, Tomasz; Pitoňák, Michal
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 8
  • DOI: 10.1021/ct400036b

The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms
journal, May 2008

  • Puzzarini, Cristina; Heckert, Miriam; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 128, Issue 19
  • DOI: 10.1063/1.2912941

A new meta-GGA exchange functional based on an improved constraint-based GGA
journal, August 2012

Beyond pairwise additivity in London dispersion interactions
journal, February 2014

  • Dobson, John F.
  • International Journal of Quantum Chemistry, Vol. 114, Issue 18
  • DOI: 10.1002/qua.24635

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
journal, August 2009

  • Murray, Éamonn D.; Lee, Kyuho; Langreth, David C.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 10
  • DOI: 10.1021/ct900365q

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
journal, January 2016

  • Hui, Kerwin; Chai, Jeng-Da
  • The Journal of Chemical Physics, Vol. 144, Issue 4
  • DOI: 10.1063/1.4940734

Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional
journal, November 1997

  • Zhang, Yingkai; Pan, Wei; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 107, Issue 19
  • DOI: 10.1063/1.475105

Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory
journal, March 2014

  • Kennedy, Matthew R.; McDonald, Ashley Ringer; DePrince, A. Eugene
  • The Journal of Chemical Physics, Vol. 140, Issue 12
  • DOI: 10.1063/1.4869686

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation
journal, May 2010

  • Ekström, Ulf; Visscher, Lucas; Bast, Radovan
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 7
  • DOI: 10.1021/ct100117s

Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

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

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
journal, September 1973

Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions
journal, October 2012

  • Hujo, Waldemar; Grimme, Stefan
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300813c

A benchmark for non-covalent interactions in solids
journal, August 2012

  • Otero-de-la-Roza, A.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 137, Issue 5
  • DOI: 10.1063/1.4738961

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

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
journal, September 2012

  • Klimeš, Jiří; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 137, Issue 12
  • DOI: 10.1063/1.4754130

Accurate and Efficient Method for Many-Body van der Waals Interactions
journal, June 2012

Natural triple excitations in local coupled cluster calculations with pair natural orbitals
journal, October 2013

  • Riplinger, Christoph; Sandhoefer, Barbara; Hansen, Andreas
  • The Journal of Chemical Physics, Vol. 139, Issue 13
  • DOI: 10.1063/1.4821834

Semilocal density functionals and constraint satisfaction: Tutorial Reviews
journal, March 2016

  • Perdew, John P.; Sun, Jianwei; Martin, Richard M.
  • International Journal of Quantum Chemistry, Vol. 116, Issue 11
  • DOI: 10.1002/qua.25100

Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs
journal, March 2015

  • Brandenburg, Jan Gerit; Maas, Tilo; Grimme, Stefan
  • The Journal of Chemical Physics, Vol. 142, Issue 12
  • DOI: 10.1063/1.4916070

C RYSTAL14 : A program for the ab initio investigation of crystalline solids
journal, March 2014

  • Dovesi, Roberto; Orlando, Roberto; Erba, Alessandro
  • International Journal of Quantum Chemistry, Vol. 114, Issue 19
  • DOI: 10.1002/qua.24658

Consistent structures and interactions by density functional theory with small atomic orbital basis sets
journal, August 2015

  • Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph
  • The Journal of Chemical Physics, Vol. 143, Issue 5
  • DOI: 10.1063/1.4927476

Application of 25 density functionals to dispersion-bound homomolecular dimers
journal, August 2004

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