Concepedia
Nature Chemistry · 2022 · 134 citations · 52 references
52
Density-functional exchange-energy approximation with correct asymptotic behavior
Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations
Natural Sciences, Chemistry, Physics +17
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
S. H. Vosko, L. Wilk, Marwan Nusair · Canadian Journal of Physics · 1980 · 20.7K citations · Full text
Natural Sciences, Physics, Condensed Matter Physics +15
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.7K citations
Natural Sciences, Physics, Condensed Matter Physics +11
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations
Natural Sciences, Chemistry, Physics +16