Subject: GGA - Perdew, Burke and Ernzerhof

From: Andrew Horsfield <[email-masked]>
Date: Tue, 21 Mar 2000 16:55:39 +0000 (GMT)

Hi,

I am trying to implement the GGA functional of Perdew, Burke and Ernzerhof
(Phys. Rev. Lett. 77, 3865 (1996)). It would appear that the functional
derivative of the gradient correction for the correlation energy (i.e. the
gradient correction to the correlation potential) diverges for a fully
spin polarized system (zeta = +/-1). The paper cites atomization energies
for hydrogen, so there must be some way around this. Has anyone
implemented this functional and solved this problem?

Cheers,

Andrew

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