3. Theoretical Background

This chapter describes the theoretical background of the simulation methods that MedeA utilizes.

• 3.1. Density Functional Theory
• 3.2. Thermodynamics of Materials
• 3.3. Statistical Thermodynamics
• 3.4. Forcefields for Materials Simulations
• 3.5. The Theory of Machine-Learned Potentials
• 3.6. FRC Forcefield Files in MedeA
• 3.7. Monte Carlo Methods
• 3.8. Semiempirical Quantum Chemistry Methods
• 3.9. Theory of Elasticity
• 3.10. Vibrations in Solids - Phonons
• 3.11. Transition States
• 3.12. Electronic Transport
• 3.13. Cluster Expansion Theory
• 3.14. Calculating the Stability of Surfaces and Interfaces