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An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L
Roberto Peverati1, Donald G Truhlar
1Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA.
Abstract:
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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