Spin-dependent gradient correction for more accurate atomization energies of molecules

Data di pubblicazione: 21 Nov 2012

RivistaFonte dati: ARCHIVIO

We discuss, simplify, and improve the spin-dependent correction of Constantin et al. [Phys. Rev. B 84, 233103 (2011)10.1103/PhysRevB.84.233103] for atomization energies, and develop a density parameter of the form v∝|∇n|/n10/9, found from the statistical ensemble of one-electron densities. The here constructed exchange-correlation generalized gradient approximations (GGAs), named zvPBEsol and zvPBEint, show a broad applicability, and a good accuracy for many applications, because these corrected functionals significantly improve the atomization and binding energies of molecular systems, without worsening the behavior of the original functionals (PBEsol and PBEint) for other properties. This spin-dependent correction is also applied to meta-GGA dynamical correlation functionals combined with exact-exchange; in this case a significant (about 30%) improvement in atomization energies of small …

Editore
American Institute of Physics
Fonte
The Journal of chemical physics
ID archivio
7a70507e0709b90d61f4891af2513938
Riferimenti
Volume: 137 Issue: 19 Pages: 194105