Atomistic modelling

Summary

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

Syllabus

Syllabus for students autumn 2021, autumn 2020

Course Code:
MT645A revision 1
Swedish name:
Modellering på atomskala
Level of specialisation
A1F
Main fields of study:
Materials Science
Language:
English
Date of ratification:
16 August 2018
Decision-making body:
Faculty of Technology and Society
Enforcement date:
31 August 2020

Entry 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

Specialisation and progression relative to the degree regulations

The course is part of the main field of study Materials Science and meets the degree requirement for the degree of Master (Two Years), main field of study Materials Science.

Purpose

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.

Contents

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

Learning outcomes

Knowledge and understanding
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.

Skills and abilities
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.

Judgement and approach
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.

Learning activities

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

Assessments

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.

Grading system

Excellent (A), Very Good (B), Good (C), Satisfactory (D), Pass (E) or Fail (U).

Course literature and other teaching materials

Recommended reading:
  • Brazdova, Veronika & Bowler, David R (2013). Atomistic Computer Simulations - A Practical Guide. Wiley

Course evaluation

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).

Interim rules

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.

Other Information

The syllabus is a translation of a Swedish source text.

Contact

The education is provided by the Faculty of Technology and Society at the Materials Science and Applied Mathematics.

Further information

Application

09 November 2020 - 17 January 2021 Day-time 50% Malmö This course is offered as part of a program

Tuition fees

for non-EU students only

First instalment: 16000 SEK
Full tuition Fee: 16000 SEK

08 November 2021 - 16 January 2022 Day-time 50% Malmö This course is offered as part of a program