Next, we present the Thomas-Fermi model of an atom, introducing the key notion of the energy functional of electron density. Then Hartree and Hartree-Fock variational methods are introduced and simple numerical codes are provided for calculating the ground state energy of helium atom. The first few live scripts review the fundamentals of single-particle quantum mechanics and highlight usage of symbolic computations. You can use these live scripts to teach an introduction to density functional theory, or learn basics of DFT, an inherently computational topic. This curriculum module contains interactive MATLAB® live scripts that teach the fundamental concepts in density functional theory, show how to develop numerical solvers for orbital-free and Kohn-Sham implementations of DFT and highlight the usage of two MATLAB-based DFT toolboxes. Compatible with R2020b and later releases. Fundamentals and Applications of Density Functional Theory with interactive live scripts and intuitive codes.Ĭurriculum Module created in collaboration with Xin Jing, Graduate Research Assistant at Georgia Institute of Technology.įundamentals and Applications of Density Functional TheoryĬreated with R2023a.
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