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

作者：Peverati, Roberto; Truhlar, Donald G.^*

来源：Physical Chemistry Chemical Physics, 2012, 14(38): 13171-13174.

DOI：10.1039/c2cp42025b

• MAIN-GROUP THERMOCHEMISTRY
• GENERALIZED GRADIENT APPROXIMATION
• NONCOVALENT INTERACTIONS
• KINETICS
• TRANSITION
• ENERGIES
• BOND

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.

• 出版日期2012