Application and Implementation of Electronic Structure Methods (WiSe23/24)

Students will learn how to formulate and describe the foundations of electronic structure calculations. This will include the translation of the quantum mechanical equations into pseudocode that may then be implemented in computer code. They will have the basic knowledge required to use and implement the most common numerical solvers that are employed in quantum mechanical problems. In this way they will be able to contribute to the implementation of quantum mechanical codes. Students will also be enabled to choose the most appropriate electronic structure computational method and code for a given research project.

- Numerical implementation and solution of a single particle Schrödinger equation (electron in an effective potential)
- Basis sets, representation of operators in a basis
- Results, analysis and visualization of electronic structure calculations
- Numerical convergence
- The Plane-Wave Pseudo-Potential Method (iterative diagonalization, self-consistency)
- The Tight Binding Method