Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

• Published in: Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences Vol. 372; no. 2011; p. 20120476
• Main Authors: Peverati, Roberto, Truhlar, Donald G.
• Format: Journal Article
• Language: English
• Published: England The Royal Society Publishing 13.03.2014
• Subjects: Chemical Reaction Barrier Heights; Energy Of Reaction; Exchange-Correlation Functionals; exchangecorrelation functionals; Lattice Constants; Non-Covalent Interaction Energies; Thermochemistry Of Molecules And Solids; exchange–correlation functionals; chemical reaction barrier heights; energy of reaction; non-covalent interaction energies; lattice constants; thermochemistry of molecules and solids

KohnSham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchangecorrelation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as...