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

• Published in: Physical chemistry chemical physics : PCCP Vol. 14; no. 38; pp. 13171 - 13174
• Main Authors: Peverati, Roberto, Truhlar, Donald G.
• Format: Journal Article
• Language: English
• 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

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...