CCL: Announce: XCFun DFT library
- From: Ulf Ekström <ulfek,few.vu.nl>
- Subject: CCL: Announce: XCFun DFT library
- Date: Mon, 21 Jun 2010 16:26:53 +0200
Sent to CCL by: =?ISO-8859-1?Q?Ulf_Ekström?= [ulfek#,#few.vu.nl]
Dear All,
we are happy to announce the XCFun arbitrary-order exchange-
correlation functional library. We use automatic differentiation to
provide arbitrary order derivatives from an implementation of the
exchange-correlation energy. Therefore this library is very easy to
use for development of new functionals, as well as using existing
functionals for various kinds of perturbation theory. The library
is free software, and we have already implemented many of the
popular functionals. External contributions are very welcome!
If it sounds interesting you may have a look at our recent JCTC
publication "Arbitrary-Order Density Functional Response Theory
> from Automatic Differentiation" U. Ekström, L. Visscher, R. Bast,
A.J. Thorvaldsen and Kenneth Ruud May 24, 2010 DOI: 10.1021/ct100117s
or the project website (with links for source code download):
http://admol.org/xcfun
Sincerely,
Ulf Ekström