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Abstract

Density functional theory (DFT) is one of the most extensively used approaches for ab initio computations of the structure of atoms, molecules, crystals, surfaces, and their interactions. However, the standard introduction to DFT is sometimes considered too lengthy for inclusion in various curricula. This alternative introduction to DFT draws on principles from thermodynamics, particularly the idea of switching between different independent variables. The central idea of DFT—that it is possible and advantageous to replace the dependence on the external potential v(r)v(r)v(r) with a dependence on the density distribution n(r)n(r)n(r)—is presented as a simple generalization of the well-known Legendre transform from the chemical potential μ\muμ to the number of particles NNN. Using classical non-uniform fluids as simple examples, this approach explains the Hohenberg-Kohn energy functional and leads to the Kohn-Sham equations.

Keywords

Density Functional Theory Kohn-Sham Equations Explicit Functional Hohenberg - Kohn Energy Functional Local Density Approximation

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Qaderi, J. (2025). A Study of Density Functional Theory (DFT) for the Computation of the Structure of Atoms and Molecules. Journal of Natural Sciences – Kabul University, 4(3), 43–54. https://doi.org/10.62810/jns.v4i3.241
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