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ERIC Number: EJ1048326
Record Type: Journal
Publication Date: 2014-Dec
Pages: 4
Abstractor: As Provided
Reference Count: 15
ISBN: N/A
ISSN: ISSN-0021-9584
Introduction to Classical Density Functional Theory by a Computational Experiment
Jeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel
Journal of Chemical Education, v91 n12 p2112-2115 Dec 2014
We propose an in silico experiment to introduce the classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely on abstract concepts that are nonintuitive; however, they are at the heart of powerful tools and active fields of research in both physics and chemistry. They led to the 1998 Nobel Prize in chemistry. A DFT is illustrated here in its most simple and yet physically relevant form: the cDFT of an ideal fluid of classical particles. For illustration purposes, it is applied to the prediction of the molecular structure of liquid neon. The numerical experiment proposed therein is built around the writing of a cDFT code by students in Mathematica software. Students thus must deal with (i) the cDFT theory, (ii) some basic concepts of the statistical mechanics of simple fluids, (iii) functional minimization, and (iv) a useful functional programming language. This computational experiment is proposed during a molecular simulation class but may also be of interest in a quantum chemistry class to illustrate electronic DFT if the instruction highlights the analogies between quantum and classical DFTs.
Division of Chemical Education, Inc and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A