Electronic Structure Theory (SUPAEST)
Lecturer: Andreas Hermann
Hours Equivalent Credit: 20
Assessment: Problem Sheets, Project
This is a biennial course which is not offered in 2020/21, but will be running in 2021/22.
This course will introduce the methods and approaches used in parameter-free descriptions of the electronic structure of materials, which aim to solve the quantum mechanical many-electron problem. We will discuss underlying ground state theories, such as wave-function based correlation methods and density functional theory, and their implementations in high-performance computing environments. We will study how to use the linear response ansatz and many-body perturbation theory to extract excited state information from those calculations, and thus accurately simulate spectroscopic and inelastic scattering experiments. Assignments will involve calculations on realistic materials on the UK’s national supercomputers.