Modern materials research has evolved to the point where it is now common practice to manipulate materials at nanometer scale or even at the atomic scale (e.g. Intel’s skylake architecture with 14nm features, atomic layer deposition and surface structure manipulations with an STM-tip). At these scales, quantum mechanical effects become ever more relevant, making their prediction important for the field of materials science.
In this session, we will discuss how advanced quantum mechanical calculations can be performed for solids and indicate some differences with standard quantum chemical approaches. We will touch upon the relevant concepts for performing such calculations (plane-wave basis-sets, pseudo-potentials, periodic boundary conditions,...) and show how the basic calculations are performed with the VASP-code. You will familiarize yourself with the required input files and we will discuss several of the most important output-files and the data they contain.
At the end of this session you should be able to set up a single-point calculation, a structure optimization, a density of states and band structure calculation.
Slides and resources
- My blog: http://dannyvanpoucke.be/blog-en/
- I also blogged about this Winterschool on my blog, and you can download the files needed to reproduce all examples presented in this tutorial (assuming you have a valid VASP license, and thus access to the POTCAR files which are not included.).