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Peverati, Roberto, Truhlar, Donald G. (2012) An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics. Physical Chemistry Chemical Physics, 14 (38). 13171pp. doi:10.1039/c2cp42025b

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Reference TypeJournal (article/letter/editorial)
TitleAn improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
JournalPhysical Chemistry Chemical Physics
AuthorsPeverati, RobertoAuthor
Truhlar, Donald G.Author
Year2012Volume14
Issue38
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c2cp42025bSearch in ResearchGate
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Mindat Ref. ID4017851Long-form Identifiermindat:1:5:4017851:4
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Full ReferencePeverati, Roberto, Truhlar, Donald G. (2012) An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics. Physical Chemistry Chemical Physics, 14 (38). 13171pp. doi:10.1039/c2cp42025b
Plain TextPeverati, Roberto, Truhlar, Donald G. (2012) An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics. Physical Chemistry Chemical Physics, 14 (38). 13171pp. doi:10.1039/c2cp42025b
In(2012) Physical Chemistry Chemical Physics Vol. 14 (38) Royal Society of Chemistry (RSC)

See Also

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Peverati, Roberto, Truhlar, Donald G. (2012) M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics. The Journal of Physical Chemistry Letters, 3 (1). 117-124 doi:10.1021/jz201525m
Peverati, Roberto, Truhlar, Donald G. (2012) Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory. Physical Chemistry Chemical Physics, 14 (32). 11363pp. doi:10.1039/c2cp41295k
Peverati, Roberto, Truhlar, Donald G. (2012) Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics. Physical Chemistry Chemical Physics, 14 (47). 16187pp. doi:10.1039/c2cp42576a
Peverati, Roberto, Truhlar, Donald G. (2011) Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry. The Journal of Chemical Physics, 135 (19). 191102pp. doi:10.1063/1.3663871
Isegawa, Miho, Peverati, Roberto, Truhlar, Donald G. (2012) Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies. The Journal of Chemical Physics, 137 (24). 244104pp. doi:10.1063/1.4769078
Peverati, Roberto, Truhlar, Donald G. (2012) Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors. The Journal of Chemical Physics, 136 (13). 134704pp. doi:10.1063/1.3698285
Isegawa, Miho, Peverati, Roberto, Truhlar, Donald G. (2014) Erratum: “Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies” [J. Chem. Phys. 137, 244104 (2012)]. The Journal of Chemical Physics, 140 (12). 129901pp. doi:10.1063/1.4869516
Peverati, Roberto, Truhlar, Donald G. (2014) Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 372 (2011) 20120476 doi:10.1098/rsta.2012.0476
Verma, Pragya, Truhlar, Donald G. (2017) HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies. The Journal of Physical Chemistry C, 121 (13). 7144-7154 doi:10.1021/acs.jpcc.7b01066
Li, Ruifang, Peverati, Roberto, Isegawa, Miho, Truhlar, Donald G. (2013) Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation. The Journal of Physical Chemistry A, 117 (1). 169-173 doi:10.1021/jp3079106
Bao, Junwei Lucas, Verma, Pragya, Truhlar, Donald G. (2018) How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?. Physical Chemistry Chemical Physics, 20 (35). 23072-23078 doi:10.1039/c8cp04280b
 
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