Heey Most. Arzina Khatun

DFT is a computational tool used to study electronic properties, band structures, and material behaviors at the atomic scale, and is therefore largely applied in nanotechnology. In materials science and engineering, DFT helps predict how materials and devices will perform, including their electrical, optical, and mechanical properties, which are critical for engineering and optimizing new materials/devices for new technologies.

I’d suggest this introductory online course, as it covers a lot of ground and is a good starting point to understand the fundamentals behind practical DFT

https://www.coursera.org/learn/density-functional-theory

Best,

Gabriel Vinicius

Density functional theory is a quantum mechanical method for calculating the electronic structure of atoms, molecules, and materials. The main idea reduces the many-body problem to a system in which any property is expressed as a functional of the electron density instead of the wavefunction. The fundamental concepts are given by the Hohenberg-Kohn theorems and by the Kohn-Sham equations, which transform the interacting system into a model of noninteracting electrons. At the core of DFT lays some exchange-correlation functionals, such as LDA and GGA; these approximate the interaction between electrons. It is also greatly used in material science and nanotechnology for the prediction of molecular geometries, electronic properties, and reactions. In spite of its efficiency, the challenge of DFT is strong electron correlations and functional accuracy.

Density functional theory is a kind of simulation programming to study density of states of the matter. It is used to study optical and electronic properties of the materials at the electronic level.