- Brazdova, Veronika & Bowler, David R (2013). Atomistic Computer Simulations - A Practical Guide. Wiley
The course focuses on classical molecular dynamics (MD) modelling, quantum mechanical density functional theory (DFT) and their predictive capabilities and limitations. The course is divided into two parts:
Part I: Classical molecular dynamics modelling
• Empirical potentials and force fields
• Statistical ensembles
• Barostats and thermostats
• Integration of motion equations
• Optimisation algorithms for atomistic simulations
Part II: Quantum mechanical density functional theory
• The Kohn-Sham equations
• The Hohenberg-Kohn theorems
• Brillouin zone discretisation and integration
• Time-independent DFT
• Exchange and correlation functionals
1. Degree of Engineering in Mechanical Engineering or a degree in a related field. All degrees must be equivalent to at least 180 higher education credits.
2. At least 22.5 credits of Mathematics.
3. The equivalent of English B in Swedish secondary school or equivalent
4. Passed courses:
• MT640A Materials Engineering, 7,5 hp
• MT623A Continuum Mechanics, 7.5 hp
The University provides students who are taking or have completed a course with the opportunity to share their experiences of and opinions about the course in the form of a course evaluation that is arranged by the University. The University compiles the course evaluations and notifies the results and any decisions regarding actions brought about by the course evaluations. The results shall be kept available for the students. (HF 1:14).
The Faculty of Technology and Society, TS, conducts education and research with a focus on technology and natural sciences, in...