TY - JOUR
T1 - An improved and broadly accurate local approximation to the exchange-correlation density functional
T2 - The MN12-L functional for electronic structure calculations in chemistry and physics
AU - Peverati, Roberto
AU - Truhlar, Donald G.
PY - 2012/10/14
Y1 - 2012/10/14
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84866361092&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84866361092&partnerID=8YFLogxK
U2 - 10.1039/c2cp42025b
DO - 10.1039/c2cp42025b
M3 - Article
C2 - 22910998
AN - SCOPUS:84866361092
SN - 1463-9076
VL - 14
SP - 13171
EP - 13174
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 38
ER -