SluitenHelpPrint
Switch to English
Cursus: NS-EX421M
NS-EX421M
Computational quantum mechanics
Cursus informatie
CursuscodeNS-EX421M
Studiepunten (EC)7,5
Cursusdoelen
After completion of the course, the student will:
- have an understanding of the various approaches to quantum mechanical calculations that are used for a variety of materials (molecules, atomic clusters, solid state materials).
- have actual hands-on experience with advanced quantum mechanical computer codes to investigate molecular and material properties.
- have developed modelling and simulation skills.
- have shown presentation and writing skills.
 
Inhoud
The course consists of a theory part and a project part. In this theory part, an overview will be given of quantum mechanical methods for the calculation of bonding and electronic structure in both molecules and solids. Methods that will be discussed include Hückel/tight binding, Hartree-Fock, density functional theory (DFT), and configuration interaction (CI). The molecular orbital (LCAO) description of electronic wavefunctions will be applied to molecules and atomic clusters, whereas the plane-wave DFT approach will be used to treat bulk materials, surfaces, and interfaces.
Students will obtain hands-on experience with quantum mechanical calculations as they will have to answer scientific questions using the quantum mechanical code VASP (https://www.vasp.at/). The calculations can be time consuming, and the students are expected to work on the assignments also outside class hours. To this end, remote access to calculation servers will be provided.
The first part of the course is about the computational theory and will be examined by means of a written exam (50%). The minimal grade for the written exam is 5.0, which is a requirement for completion of the course. The second part of the course is a computational project (either simulation or coding); half-way this computational project, presentations will be given to your fellow students while the computational project will be examined by means of a written report (50%).  
SluitenHelpPrint
Switch to English