MathWorks MATLAB R2023a 9.14.0.2337262 downloading

MATLAB® and Symbolic Math Toolbox™ are used throughout this module. Ensure you have all the required products listed below installed. On Desktop:ĭownload all live scripts and 2.

Getting Started Accessing the Module On MATLAB Online:

This module assumes knowledge of quantum mechanics fundamentals and basic to moderate MATLAB knowledge. Contact the MathWorks teaching resources team if you would like to provide feedback, or if you have a question. The solution to one of the exercises, numerical implementation of Kohn-Sham self-consistent-field algorithm including orbitals with nonzero angular momentum quantum number, is provided in a separate live script. Hints to solutions for challenging exercises are provided after such exercises. To stop running the script or a section midway, use the Stop button in the RUN section of the Live Editor tab in the MATLAB Toolstrip. Get started with each live script by running it one section at a time. The instructions inside the live scripts will guide you through the exercises. Numerical implementations of OFDFT and KS-DFT are provided for systems with spherically symmetric ground state electron densities. Density functional theory and its orbital-free and Kohn-Sham implementations are covered in the later live scrips. 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.

MathWorks MATLAB R2023a 9.14.0.2337262 downloading