Introduction to Density functional theory

Table of Contents

What you will learn

  • Fundamental Density Functional Theory
  • Statistical concepts and how to apply them in practice

Program overview

DFT is an indispensable tool in computational physics and Materials science. This course provides a comprehensive introduction to Density Functional Theory (DFT), a quantum mechanical method widely used in physics, chemistry, and materials science for investigating the electronic structure of many-body systems, particularly atoms, molecules, and solids. The course aims to equip participants with the theoretical foundation and practical skills necessary to perform DFT calculations and analyze their results.

Meet your instructor

Rudra Banerjee

Prerequisites

  • Basic Thermodynamics
  • Quantum Mechanics (Approximation methods)
  • solid-state physics

Course Objectives:

By the end of this course, participants will:

  • Understand the fundamental principles of quantum mechanics and how they relate to DFT.
  • Grasp the basic theoretical concepts underlying DFT, including the Hohenberg-Kohn theorems and Kohn-Sham equations.
  • Gain familiarity with various exchange-correlation functionals used in DFT.
  • Learn to set up and perform DFT calculations using popular software packages.
  • Develop skills to interpret and analyze the results of DFT calculations.
  • Explore advanced topics in DFT, such as time-dependent DFT (TD-DFT) and DFT+U.

Target Audience

  • graduate students, researchers, and professionals in physics, chemistry, materials science, and related fields

Last updated on Jul 26, 2024