The students will gain knowledge about the theory and applications of bond order potentials (BOPs) in atomistic simulations. The course will cover theoretical foundations of BOPs as well as their development, validation and applications. The lectures will be accompanied by practical exercises and individual projects to obtain hands-on experience with the BOP models for various materials and their properties.
Subject aims
- 路聽聽聽聽聽聽 Tight-binding approximation
- 路聽聽聽聽聽聽 Lanczos algorithm and Greens functions
- 路聽聽聽聽聽聽 Recursion method and continued fraction, terminators
- 路聽聽聽聽聽聽 Numerical BOP
- 路聽聽聽聽聽聽 Analytic BOP
- 路聽聽聽聽聽聽 Kernel-polynomial method
- 路聽聽聽聽聽聽 Onsite-levels and self-consistency
- 路聽聽聽聽聽聽 Magnetism, charge-transfer
- 路聽聽聽聽聽聽 Forces
- 路聽聽聽聽聽聽 Parameterization and validation
- 路聽聽聽聽聽聽 Applications
- Kursleiter/in: Thomas Hammerschmidt
- Kursleiter/in: Matous Mrovec
Semester: WT 2024/25