Subject: CCL: DFT functionals, reference implementation

From: Huub van Dam <[email-masked]>
Date: Mon, 08 Nov 1999 13:52:17 +0000

The suggestion posted by Matt Challacombe of having a publicably
accessible repository of DFT functionals seems like a very good idea to
me. The suggestion added by Christoph van Wullen of having atomic
reference data with each functional is also a very valueable one. This
kind of data will be essential to help programmers incorporate the
functionals in their codes.

On top of this, realising that most functionals take the same data (i.e.
the alpha and beta density and the norm of the density gradient at a
point in space) and produce the same quantities (i.e. the exchange
and/or correlation energy, the potential, gradients of the potentiat
ect.) it seems very well possible to standardise the call to the
functional routine. If we succeed in doing that then incorporating a new
functional into a code will take no more than 5 minutes. This would
facilitate the distribution of new functionals considerably.

As it is the mission of our laboratory to support the academic
community, I would be happy to set this functional repository up.
Therefore I would like to invite authors who want to have their
functional made publicably available to send their code, the literature
reference and any other documentation that may be helpful to
[email-masked]. Any comments that may help in setting up the
repository in the most useful way are also welcome.

Huub van Dam

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Huub van Dam                               E-mail: [email-masked]
CCLRC Daresbury Laboratory                  phone: +44-1925-603362
Daresbury, Warrington                         fax: +44-1925-603634
Cheshire, UK
WA4 4AD

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