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Type: 
Journal
Description: 
We present a new class of noninteracting kinetic energy (KE) functionals, derived from the semiclassical-atom theory. These functionals are constructed using the link between exchange and kinetic energies and employ a generalized gradient approximation (GGA) for the enhancement factor, namely, the Perdew–Burke–Ernzerhof (PBE) one. Two of them, named APBEK and revAPBEK, recover in the slowly varying density limit the modified second-order gradient (MGE2) expansion of the KE, which is valid for a neutral atom with a large number of electrons. APBEK contains no empirical parameters, while revAPBEK has one empirical parameter derived from exchange energies, which leads to a higher degree of nonlocality. The other two functionals, APBEKint and revAPBEKint, modify the APBEK and revAPBEK enhancement factors, respectively, to recover the second-order gradient expansion (GE2) of the …
Publisher: 
American Chemical Society
Publication date: 
1 Jan 2011
Authors: 

Savio Laricchia, Eduardo Fabiano, Lucian Ariel Constantin, Fabio Della Sala

Biblio References: 
Volume: 7 Pages: 2439–2451
Origin: 
Journal of Chemical Theory and Computation