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Introduction to Classical Density Functional Theory by Computational Experiment

Guillaume Jeanmairet
Nicolas Levy
Maximilien Levesque
Daniel Borgis
Journal / Anthology

arXiv:1401.1679 [physics.chem-ph]
Year: 2014
Volume: January

We present here an introductory practical course to classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely largely on nonintuitive abstract concepts and applied mathematics. They are nevertheless a powerful tool and an active field of research in physics and chemistry that led to the 1998 Nobel prize in chemistry. We here illustrate the DFT in its most mathematically simple and yet physically relevant form: the classical density functional theory of an ideal fluid in an external field, as applied to the prediction of the structure of liquid neon at the molecular scale. This introductory course is built around the production of a cDFT code written by students using the Mathematica language. In this way, they are brought to deal with (i) the cDFT theory itself, (ii) some basic concepts around the statistical mechanics of simple fluids, (iii) the underlying mathematical and numerical problem of functional minimization, and (iv) a functional programming language: Mathematica. Although these computational experiments are presented in a molecular simulation class, they may also be used in a quantum chemistry class to illustrate electronic density functional theory (eDFT), after highlighting the analogies between the quantum and classical DFTs.

*Science > Physics