Navigation Libxc. Libxc is a library of exchange-correlation and kinetic energy functionals for density-functional theory. The original aim was to provide a portable, well tested and reliable set of these functionals to be used by all the codes of the European Theoretical Spectroscopy Facility (ETSF), but the library has since grown to be used in several other types of codes as well; see below. The best exchange-correlation functional does not exist, because the DFT nature is pure semi-empirical. There is a whole zoo of various functionals and a proper choice is a bit tricky.

[Submitted on 11 Jun 2012 (v1), last revised 25 Oct 2012 (this version, v2)]

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Abstract: The accurate description of open-shell molecules, in particular of transitionmetal complexes and clusters, is still an important challenge for quantumchemistry. While density-functional theory (DFT) is widely applied in thisarea, the sometimes severe limitations of its currently available approximaterealizations often preclude its application as a predictive theory. Here, wereview the foundations of DFT applied to open-shell systems, both within thenonrelativistic and the relativistic framework. In particular, we provide anin-depth discussion of the exact theory, with a focus on the role of the spindensity and possibilities for targeting specific spin states. It turns out thatdifferent options exist for setting up Kohn-Sham DFT schemes for open-shellsystems, which imply different definitions of the exchange-correlation energyfunctional and lead to different exact conditions on this functional. Finally,we suggest some possible directions for future developments.

Submission history

From: Christoph R. Jacob [view email]
[v1] Mon, 11 Jun 2012 14:44:53 UTC (1,008 KB)
[v2]Thu, 25 Oct 2012 09:26:48 UTC (1,090 KB)
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