Density Functional Theory

Introduction to Density Functional Theory

This book provides an accessible and comprehensive introduction to Density Functional Theory (DFT) and its applications in materials science, with a particular focus on undergraduate students and early-stage researchers.

Fundamental Principles

It introduces the fundamental principles of quantum mechanics that underpin DFT, followed by the theoretical development of the method and its practical implementation in computational materials science.

Key Topics

The book covers key topics such as the Hohenberg–Kohn theorems, Kohn–Sham equations, exchange–correlation functionals, and practical approaches to performing DFT calculations using widely used computational tools.

Applications of DFT

In addition to the theoretical framework, it highlights important applications of DFT in solid-state physics, surface science, nanomaterials, and material defects.

Target Audience and Usage

Designed for students in physics, chemistry, materials science, and related disciplines, this book bridges the gap between theory and practice by explaining complex concepts in a clear and structured manner while providing guidance on applying DFT to solve real-world materials problems.

It will also serve as a useful reference for researchers beginning their work in computational materials modeling and molecular simulations.