School of Chemistry

Nottingham-Oslo collaboration leads to new advances in DFT


Density-functional theory (DFT) is today widely used across chemistry, physics and biology. However, many aspects of its mathematical foundations have long been controversial. Lieb, using convex analysis, has provided a powerful and elegant formulation of DFT. Recently, Andy Teale and collaborators in Oslo have shown how regularization techniques from convex analysis can be used to provide an exact and mathematically rigorous formulation of the practical versions of this extraordinarily widely used theory. The paper describing this work has been one of the most-accessed articles in Journal of Chemical Physics in 2014 and as a result is currently available free of charge for download:

Posted on Tuesday 4th November 2014

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