The course objective is for the student to develop an understanding of the theories and methods utilised for modelling material scientific phenomena and mechanisms at the atomic length scale.

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:

• Empirical potentials and force fields

• Statistical ensembles

• Barostats and thermostats

• Integration of motion equations

• Optimisation algorithms for atomistic simulations

• Hartree-Fock

• The Kohn-Sham equations

• The Hohenberg-Kohn theorems

• Brillouin zone discretisation and integration

• Time-independent DFT

• Exchange and correlation functionals

Once the course is completed, the student shall:

• be familiar with the design of an MD program;

• demonstrate the ability to identify relevant force fields based on different types of materials;

• demonstrate the ability to identify strengths and weaknesses related to MD and DFT; and

• demonstrate an understanding of thermostats and barostats in relation to atom simulations.

Once the course is completed, the student shall:

• be able to distinguish between different empirical force fields and choose an appropriate interaction model for a certain system;

• demonstrate sufficient skills to be able to determine the suitability of MD and DFT in applications;

• be able to weigh up the advantages and disadvantages related to atom simulations and explain their impact on the result; and

• demonstrate sufficient skills to be able to apply commercial atomistic modelling software for practical applications.

Once the course is completed, the student shall:

• demonstrate the ability to critically investigate existing atom models and evaluate their reliability; and

• demonstrate the ability to propose appropriate force potentials for different elements.

The course is comprised of lectures, computer laboratory sessions and independent study.

Requirements for pass (A-E): Passed computer laboratory session (1.5 credits), passed exam (3 credits) and passed written assignments (3 credits).

The final grade is based on the written exam and the written assignments which are weighted.

Recommended reading:

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).

When a course is no longer given, or the contents have been radically changed, the student has the right to re-take the examination, which will be given twice during a one year period, according to the syllabus which was valid at the time of registration.

The syllabus is a translation of a Swedish source text.