Density Functional Theory

Density Functional Theory#

This section provides an introduction to Density Functional Theory (DFT) and its applications in materials science.

Learning Objectives#

After completing this section, you will be able to:

  1. Understand the fundamental principles of DFT

  2. Recognise different types of exchange-correlation functionals

  3. Set up and run basic DFT calculations

  4. Interpret DFT results for materials properties

Topics Covered#

  1. Theoretical Foundation

    • Hohenberg-Kohn Theorems

    • Kohn-Sham Equations

    • Exchange-Correlation Functionals

    • Pseudopotentials

  2. Practical Aspects

    • Basis Sets

    • k-point Sampling

    • Convergence Criteria

    • Computational Resources

  3. Applications

    • Electronic Structure

    • Band Structure

    • Density of States

    • Optical Properties

    • Mechanical Properties

Available Resources#

Comprehensive Documentation#

We provide detailed resources to help you understand DFT and its practical applications:

  • DFT Theory: Comprehensive guide to the theoretical foundations of density functional theory

  • VASP Overview: Understanding VASP capabilities and how it compares with machine learning methods like MACE

These resources will give you a solid foundation in ab initio calculations and help you understand when to use DFT versus machine learning approaches.

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