Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom

• Autores: Kyle A. Baseden, Jesse W. Tye
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 91, Nº 12, 2014, págs. 2116-2123
• Idioma: inglés
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• Resumen

  • Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-bystep 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