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, isomerization energies of large moleucles, and solid-state lattice constants and cohesive energies.
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA.
Roberto
R
Peverati
Donald G
DG
Truhlar