Courses on Advanced Topics X - Computational Surface Science
23. 02. and 25. 02. 2022,
Wed: 9:30 - 11:30
Fri: 14:00 - 16:00
Institute of Applied Physics & Center for Computational Materials Science, Vienna University of Technology
In the recent years, density functional theory (DFT) has been established as the main tool for the atomistic, quantum mechanical modeling of surfaces and interfaces. While modern computer codes allow to perform routine calculations of systems containing several hundreds of atoms, common pitfalls have to be avoided to obtain accurate results. In the first part of the lecture, I will give an introduction to selected basic concepts in surface science, and discuss how typical phenomena can be modeled. In the second part of the lecture, I will focus on the accuracy of the DFT calculations, and discuss several approaches for a systematic improvement of the exchange-correlation functional, such as metaGGAs, hybrid functionals, or many-electron approaches (GW/ACFDT-RPA).