ERIC Number: EJ1048327
Record Type: Journal
Publication Date: 2014-Dec
Abstractor: As Provided
Reference Count: 36
Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom
Baseden, Kyle A.; Tye, Jesse W.
Journal of Chemical Education, v91 n12 p2116-2123 Dec 2014
Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-by-step demonstration of a DFT calculation by hand on the helium atom using Slater's X-Alpha exchange functional on a single Gaussian-type orbital to represent the atomic wave function. This DFT calculation is compared and contrasted with a Hartree-Fock calculation on the same system. This information is accessible by advanced undergraduate students studying physical chemistry or calculus-based physics.
Descriptors: Demonstrations (Educational), Computation, Science Activities, Scientific Concepts, Scientific Principles, Undergraduate Students, Chemistry, Calculus, Physics, Computer Uses in Education, College Science, Molecular Structure, Equations (Mathematics), Teaching Methods, Educational Practices
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: firstname.lastname@example.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Authoring Institution: N/A