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

作者: Kyle A. Baseden , Jesse W. Tye

DOI: 10.1021/ED5004788

关键词:

摘要: Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide step-by-step demonstration DFT by hand on the helium atom using Slater’s X-Alpha exchange single Gaussian-type orbital to represent atomic wave function. This compared and contrasted with Hartree–Fock same system. information accessible advanced undergraduate students studying physical chemistry or calculus-based physics.

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