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Mardirossian, Narbe, Head-Gordon, Martin (2015) Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V. The Journal of Chemical Physics, 142 (7). 74111pp. doi:10.1063/1.4907719

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Reference TypeJournal (article/letter/editorial)
TitleMapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
JournalThe Journal of Chemical Physics
AuthorsMardirossian, NarbeAuthor
Head-Gordon, MartinAuthor
Year2015 (February 21)Volume142
Issue7
PublisherAIP Publishing
DOIdoi:10.1063/1.4907719Search in ResearchGate
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Mindat Ref. ID2378624Long-form Identifiermindat:1:5:2378624:6
GUID0
Full ReferenceMardirossian, Narbe, Head-Gordon, Martin (2015) Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V. The Journal of Chemical Physics, 142 (7). 74111pp. doi:10.1063/1.4907719
Plain TextMardirossian, Narbe, Head-Gordon, Martin (2015) Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V. The Journal of Chemical Physics, 142 (7). 74111pp. doi:10.1063/1.4907719
In(2015, February) The Journal of Chemical Physics Vol. 142 (7) AIP Publishing

See Also

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Mardirossian, Narbe, Head-Gordon, Martin (2014) Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections. The Journal of Chemical Physics, 140 (18). 18pp. doi:10.1063/1.4868117
Mardirossian, Narbe, Ruiz Pestana, Luis, Womack, James C., Skylaris, Chris-Kriton, Head-Gordon, Teresa, Head-Gordon, Martin (2017) Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals. The Journal of Physical Chemistry Letters, 8 (1). 35-40 doi:10.1021/acs.jpclett.6b02527
Mardirossian, Narbe, Head-Gordon, Martin (2016) Note: The performance of new density functionals for a recent blind test of non-covalent interactions. The Journal of Chemical Physics, 145 (18). 186101pp. doi:10.1063/1.4967424
Mardirossian, Narbe, Head-Gordon, Martin (2014) ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy. Physical Chemistry Chemical Physics, 16 (21). 9904pp. doi:10.1039/c3cp54374a
Mardirossian, Narbe, Head-Gordon, Martin (2016) ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation. The Journal of Chemical Physics, 144 (21). 214110pp. doi:10.1063/1.4952647
Womack, James C., Mardirossian, Narbe, Head-Gordon, Martin, Skylaris, Chris-Kriton (2016) Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package. The Journal of Chemical Physics, 145 (20). 204114pp. doi:10.1063/1.4967960
Ruiz Pestana, Luis, Mardirossian, Narbe, Head-Gordon, Martin, Head-Gordon, Teresa (2017) Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals. Chemical Science, 8. 3554-3565 doi:10.1039/c6sc04711d
Mardirossian, Narbe, Head-Gordon, Martin (2017) Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals. Molecular Physics, 115. 2315-2372 doi:10.1080/00268976.2017.1333644
Zahariev, F., Leang, S. S., Gordon, Mark S. (2013) Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals. The Journal of Chemical Physics, 138 (24). 244108pp. doi:10.1063/1.4811270
Manzer, Samuel, Horn, Paul R., Mardirossian, Narbe, Head-Gordon, Martin (2015) Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm. The Journal of Chemical Physics, 143 (2). 24113pp. doi:10.1063/1.4923369
Mardirossian, Narbe, Head-Gordon, Martin (2018) Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional. The Journal of Chemical Physics, 148 (24). 241736pp. doi:10.1063/1.5025226
 
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