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Density Functional Theory (DFT) is usually considered an electronic structure method, however a paper by Argaman and Makov highlights the applicability of the DFT formalism to classical systems, such as classical fluid density. This presentation by Roundy et al. calculates water properties using a classical approach, with an eye to combining it with KS DFT for calculating solvent effects.

Not being too clear on the history of DFT, was DFT invented for electronic structure problems first, and its applicability to classical problems incidental, or was it formulated for classical systems first and then adapted to the quantum many body problem?

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""This presentation by Roundy et al. calculates water properties using a classical approach, ..."" I couldn't find any calculations of water properties. Only hopes under the headline "And then what?" Water has resented a lot of "attacs" by theoreticians. With that density functions one should first try on simple liquids with only undirectional interaction between molecules. When this was sucessful, next try simple hydrogen bonds like in t-Butanol (mostly dimers) and then things like hydrofluoric acid (chains, one-dimensional) and in the end water. – Georg Jul 27 '11 at 11:08
@ Georg - I realise that water is a pain to model. Maybe approximation of water properties would be a better description. They certainly present some results (surface density and tension) derived from their functional. – Richard Terrett Jul 27 '11 at 11:25
up vote 2 down vote accepted

Original paper on DFT is published in 1964. It was definitely formulated as an approximate solution of quantum many-body problem.

I suspect that 'its application to classical problems' is not what is really discussed in the first paper. For me, though, these claims seem to be an incorrect PR. Manybody problems in classical mechanics are far simpler than in quantum mechanics, I see no reason why one should call this "classical DFT" and not "statistical mechanics" which is basically turning classical manybody problem into distributions of parameters in space.

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