Modeling Materials Using Density Functional Theory

A comprehensive guide to computational materials science using Density Functional Theory (DFT) with VASP and the Atomic Simulation Environment (ASE).

Author: John Kitchin

Getting Started

Prerequisites

• Python 3.10+
• uv package manager

Installation

# Install dependencies
uv sync

# Activate the environment
source .venv/bin/activate

Building the Book

# Build HTML version
make html

# Build PDF (requires LaTeX)
make pdf

# Serve locally for development
make serve

The built book will be in _build/html/.

Contents

1. Introduction to the Book
2. Introduction to DFT
3. Molecules
4. Bulk Systems
5. Surfaces
6. Atomistic Thermodynamics
7. Advanced Electronic Structure
8. Databases
9. Acknowledgments
10. Appendices
11. Python

License

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives (CC-BY-NC-ND) license.

Citation

If you use this book in your research, please cite:

Kitchin, J. R. "Modeling Materials Using Density Functional Theory"