1111.7052 (Antonio C. Cancio et al.)

The scaling properties of exchange and correlation holes of the valence
shell of second row atoms    [PDF]

Antonio C. Cancio, C. Y. Fong

We study the exchange and correlation hole of the valence shell of second row
atoms using variational Monte Carlo techniques, especially correlated
estimates, and norm-conserving pseudopotentials. The well-known scaling of the
valence shell provides a tool to probe the behavior of exchange and correlation
as a functional of the density and thus test models of density functional
theory. The exchange hole shows an interesting competition between two scaling
forms -- one caused by self-interaction and another that is approximately
invariant under particle number, related to the known invariance of exchange
under uniform scaling to high density and constant particle number. The
correlation hole shows a scaling trend that is marked by the finite size of the
atom relative to the radius of the hole. Both trends are well captured in the
main by the Perdew-Burke-Ernzerhof generalized-gradient approximation model for
the exchange-correlation hole and energy.

View original: http://arxiv.org/abs/1111.7052