Literaturnachweis - Detailanzeige
| Autor/inn/en | Baseden, Kyle A.; Tye, Jesse W. |
|---|---|
| Titel | Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom |
| Quelle | In: Journal of Chemical Education, 91 (2014) 12, S. 2116-2123Infoseite zur Zeitschrift
PDF als Volltext |
| Sprache | englisch |
| Dokumenttyp | gedruckt; online; Zeitschriftenaufsatz |
| ISSN | 0021-9584 |
| DOI | 10.1021/ed5004788 |
| Schlagwörter | Forschungsbericht; 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 |
| Abstract | 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. (As Provided). |
| Anmerkungen | 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 |
| Begutachtung | Peer reviewed |
| Erfasst von | ERIC (Education Resources Information Center), Washington, DC |
| Update | 2017/4/10 |
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