Course offered as a part of a programme, Master’s level
7.5 hp
Malmö daytime 50%
8 November 2021 - 16 January 2022
Full tuition fee: 16000 SEK

About the course

This course is offered as part of a programme:

Computational Materials Science, Master's Programme (Two-Year)

Course content

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

• Hartree-Fock

• The Kohn-Sham equations

• The Hohenberg-Kohn theorems

• Brillouin zone discretisation and integration

• Time-independent DFT

• Exchange and correlation functionals

Admission requirements

Admission requirements

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

Course literature

Course evaluation

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