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

We report a new local exchange-correlation energy functional that has significantly improved across-the-board performance, including main-group and transition metal chemistry and solid-state physics, especially atomization energies, ionization potentials, barrier heights, noncovalent interactions, i...

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Bibliographic Details
Published inPhysical chemistry chemical physics : PCCP Vol. 14; no. 38; pp. 13171 - 13174
Main Authors Peverati, Roberto, Truhlar, Donald G.
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 14.10.2012
Subjects
Approximation
Chemistry
Density
Exact sciences and technology
Exchange
General and physical chemistry
Ion exchangers
Isomerization
Lattice parameters
Mathematical analysis
Transition metals
Potential barrier
Correlation energy
Isomerization
Transition metal
Lattice parameters
Solid state
Chemistry
Electronic structure
Density functional
Exchange interaction
Ionization potential
Calculation
Atomization
Cohesive energy
Interaction energy
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Summary:We report a new local exchange-correlation energy functional that has significantly improved across-the-board performance, including main-group and transition metal chemistry and solid-state physics, especially atomization energies, ionization potentials, barrier heights, noncovalent interactions, isomerization energies of large moleucles, and solid-state lattice constants and cohesive energies.
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ISSN:1463-9076
1463-9084
1463-9084
DOI:10.1039/c2cp42025b