Using a localization technique for the correlation energy density and a linear response constraint, we construct a localized semilocal model for dynamical correlation. The model is incorporated into a meta-generalized gradient approximation functional which is very accurate for jellium surfaces, Hooke's atom at all regimes, and works well both in conjunction with a semilocal exchange and together with local and nonlocal exact exchange.
Semilocal dynamical correlation with increased localization
L A Constantin;E Fabiano;F Della Sala
2012
Abstract
Using a localization technique for the correlation energy density and a linear response constraint, we construct a localized semilocal model for dynamical correlation. The model is incorporated into a meta-generalized gradient approximation functional which is very accurate for jellium surfaces, Hooke's atom at all regimes, and works well both in conjunction with a semilocal exchange and together with local and nonlocal exact exchange.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
