期刊
JOURNAL OF CHEMICAL EDUCATION
卷 91, 期 12, 页码 2116-2123出版社
AMER CHEMICAL SOC
DOI: 10.1021/ed5004788
关键词
Upper-Division Undergraduate; Graduate Education/Research; Physical Chemistry; Calculator-Based Learning; Computer-Based Learning; Hands-On Learning/Manipulatives; Theoretical Chemistry; Molecular Modeling; Computational Chemistry; Laboratory Computing/Interfacing
资金
- Ball State University
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.
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