http://www.cnr.it/ontology/cnr/individuo/prodotto/ID190242

Improving atomization energies of molecules and solids with a spin-dependent gradient correction from one-electron density analysis (Articolo in rivista)

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Improving atomization energies of molecules and solids with a spin-dependent gradient correction from one-electron density analysis (Articolo in rivista) (literal)

Anno

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Alternative label

L. A. Constantin, E. Fabiano, F. Della Sala (2011)
Improving atomization energies of molecules and solids with a spin-dependent gradient correction from one-electron density analysis
in Physical review. B, Condensed matter and materials physics (Online)
(literal)

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Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT) Via Barsanti, I-73010 Arnesano (LE), Italy National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy (literal)

Titolo

Improving atomization energies of molecules and solids with a spin-dependent gradient correction from one-electron density analysis (literal)

Abstract

We propose a spin-dependent correction to generalized gradient approximation (GGA) correlation functionals of the density functional theory. It is derived from a simple statistical constraint on one-electron densities analysis, which we found to be linearly related to atomization-energy errors. We found that this spin correction solves one of the main drawbacks of the GGA functionals optimized for the solid state, i.e., atomization energies of molecules and solids, fully preserving their accuracy for geometries and other (spin-dependent) properties. (literal)

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