Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals [On the Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals]
Abstract
The VV10 and rVV10 nonlocal correlation functionals are consistently implemented and assessed, with the goal of determining if the rVV10 nonlocal correlation functional can replace the VV10 nonlocal correlation functional in the recently developed B97M-V density functional, to give the B97M-rV density functional. Along the way, four density functionals are simultaneously tested: VV10, rVV10, B97M-V, and B97M-rV. An initial assessment is carried out across the S22 data set, and the short-range damping variable, b, is varied for all four density functionals in order to determine the sensitivity of the functionals to the empirical parameter. The results of this test indicate that a value of b = 6 (fortuitously the same as that in B97M-V) is suitable for B97M-rV. The functionals are then compared across an extensive database of interaction energies, and it is demonstrated that B97M-rV either matches or outperforms B97M-V for all of the tests considered. Finally, the optimization of b across the S22 data set is extended to two range-separated hybrid density functionals, ωB97X-V and ωB97M-V, and a value of b = 6.2 is recommended for both ωB97X-rV and ωB97M-rV.
- Authors:
-
[1];
[2];
[4]
- Univ. of California, Berkeley, CA (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Univ. of Southampton, Southampton (United Kingdom)
- Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1379673
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 1; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Mardirossian, Narbe, Ruiz Pestana, Luis, Womack, James C., Skylaris, Chris -Kriton, Head-Gordon, Teresa, and Head-Gordon, Martin. Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals [On the Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals]. United States: N. p., 2016.
Web. doi:10.1021/acs.jpclett.6b02527.
Mardirossian, Narbe, Ruiz Pestana, Luis, Womack, James C., Skylaris, Chris -Kriton, Head-Gordon, Teresa, & Head-Gordon, Martin. Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals [On the Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals]. United States. https://doi.org/10.1021/acs.jpclett.6b02527
Mardirossian, Narbe, Ruiz Pestana, Luis, Womack, James C., Skylaris, Chris -Kriton, Head-Gordon, Teresa, and Head-Gordon, Martin. Tue .
"Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals [On the Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals]". United States. https://doi.org/10.1021/acs.jpclett.6b02527. https://www.osti.gov/servlets/purl/1379673.
@article{osti_1379673,
title = {Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals [On the Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals]},
author = {Mardirossian, Narbe and Ruiz Pestana, Luis and Womack, James C. and Skylaris, Chris -Kriton and Head-Gordon, Teresa and Head-Gordon, Martin},
abstractNote = {The VV10 and rVV10 nonlocal correlation functionals are consistently implemented and assessed, with the goal of determining if the rVV10 nonlocal correlation functional can replace the VV10 nonlocal correlation functional in the recently developed B97M-V density functional, to give the B97M-rV density functional. Along the way, four density functionals are simultaneously tested: VV10, rVV10, B97M-V, and B97M-rV. An initial assessment is carried out across the S22 data set, and the short-range damping variable, b, is varied for all four density functionals in order to determine the sensitivity of the functionals to the empirical parameter. The results of this test indicate that a value of b = 6 (fortuitously the same as that in B97M-V) is suitable for B97M-rV. The functionals are then compared across an extensive database of interaction energies, and it is demonstrated that B97M-rV either matches or outperforms B97M-V for all of the tests considered. Finally, the optimization of b across the S22 data set is extended to two range-separated hybrid density functionals, ωB97X-V and ωB97M-V, and a value of b = 6.2 is recommended for both ωB97X-rV and ωB97M-rV.},
doi = {10.1021/acs.jpclett.6b02527},
journal = {Journal of Physical Chemistry Letters},
number = 1,
volume = 8,
place = {United States},
year = {Tue Dec 06 00:00:00 EST 2016},
month = {Tue Dec 06 00:00:00 EST 2016}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 63 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
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
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
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
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006
- Grimme, Stefan
- Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
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
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
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
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
Higher-accuracy van der Waals density functional
journal, August 2010
- Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu
- Physical Review B, Vol. 82, Issue 8
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
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
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
Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions
journal, July 2013
- Aragó, Juan; Ortí, Enrique; Sancho-García, Juan C.
- Journal of Chemical Theory and Computation, Vol. 9, Issue 8
Spin-Component-Scaled Double-Hybrid Density Functionals with Nonlocal van der Waals Correlations for Noncovalent Interactions
journal, October 2014
- Yu, Feng
- Journal of Chemical Theory and Computation, Vol. 10, Issue 10
Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set
journal, July 2008
- Vydrov, Oleg A.; Wu, Qin; Van Voorhis, Troy
- The Journal of Chemical Physics, Vol. 129, Issue 1
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014
- Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny
- Molecular Physics, Vol. 113, Issue 2
The ORCA program system: The ORCA program system
journal, June 2011
- Neese, Frank
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
ERKALE-A flexible program package for X-ray properties of atoms and molecules
journal, April 2012
- Lehtola, Jussi; Hakala, Mikko; Sakko, Arto
- Journal of Computational Chemistry, Vol. 33, Issue 18
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
journal, August 2009
- Román-Pérez, Guillermo; Soler, José M.
- Physical Review Letters, Vol. 103, Issue 9
Nonlocal van der Waals density functional made simple and efficient
journal, January 2013
- Sabatini, Riccardo; Gorni, Tommaso; de Gironcoli, Stefano
- Physical Review B, Vol. 87, Issue 4
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
cp2k: atomistic simulations of condensed matter systems
journal, June 2013
- Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
Introducing ONETEP : Linear-scaling density functional simulations on parallel computers
journal, February 2005
- Skylaris, Chris-Kriton; Haynes, Peter D.; Mostofi, Arash A.
- The Journal of Chemical Physics, Vol. 122, Issue 8
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
journal, January 2014
- Mardirossian, Narbe; Head-Gordon, Martin
- Physical Chemistry Chemical Physics, Vol. 16, Issue 21
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
journal, June 2016
- Mardirossian, Narbe; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 144, Issue 21
Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package
journal, November 2016
- Womack, James C.; Mardirossian, Narbe; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 145, Issue 20
A standard grid for density functional calculations
journal, July 1993
- Gill, Peter M. W.; Johnson, Benny G.; Pople, John A.
- Chemical Physics Letters, Vol. 209, Issue 5-6
Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
journal, November 2011
- Marshall, Michael S.; Burns, Lori A.; Sherrill, C. David
- The Journal of Chemical Physics, Vol. 135, Issue 19
Works referencing / citing this record:
Statistically representative databases for density functional theory via data science
journal, January 2019
- Morgante, Pierpaolo; Peverati, Roberto
- Physical Chemistry Chemical Physics, Vol. 21, Issue 35
Low-order many-body interactions determine the local structure of liquid water
journal, January 2019
- Riera, Marc; Lambros, Eleftherios; Nguyen, Thuong T.
- Chemical Science, Vol. 10, Issue 35
How accurate are approximate quantum chemical methods at modelling solute–solvent interactions in solvated clusters?
journal, January 2020
- Chen, Junbo; Chan, Bun; Shao, Yihan
- Physical Chemistry Chemical Physics, Vol. 22, Issue 7
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
journal, April 2017
- Mardirossian, Narbe; Head-Gordon, Martin
- Molecular Physics, Vol. 115, Issue 19
Computational optimization of electric fields for better catalysis design
journal, September 2018
- Welborn, Valerie Vaissier; Ruiz Pestana, Luis; Head-Gordon, Teresa
- Nature Catalysis, Vol. 1, Issue 9
Dual‐hybrid direct random phase approximation and second‐order screened exchange with nonlocal van der Waals correlations for noncovalent interactions
journal, January 2020
- Yu, Feng; Wang, Yaoting
- Journal of Computational Chemistry, Vol. 41, Issue 10
Interaction between water and carbon nanostructures: How good are current density functional approximations?
journal, October 2019
- Brandenburg, Jan Gerit; Zen, Andrea; Alfè, Dario
- The Journal of Chemical Physics, Vol. 151, Issue 16
Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions
journal, June 2018
- Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin
- Molecular Physics, Vol. 117, Issue 9-12
Interaction between water and carbon nanostructures: How good are current density functional approximations?
preprint, January 2019
- Brandenburg, Jan Gerit; Zen, Andrea; Alfè, Dario
- arXiv