We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by nonempirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole potential. The observed performance is superior to that of the two-dimensional local-density approximation, which underlines the usefulness of the approach in practical applications. © 2014 American Chemical Society.
Construction of the B88 exchange-energy functional in two dimensions
Pittalis S
2014
Abstract
We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by nonempirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole potential. The observed performance is superior to that of the two-dimensional local-density approximation, which underlines the usefulness of the approach in practical applications. © 2014 American Chemical Society.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.
