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Course module: 3MN200
Computational Materials Science
Course info
Course module3MN200
Credits (ECTS)5
Course typeGraduate School
Language of instructionEnglish
Offered byEindhoven University of Technology; Applied Physics; Theory of Polymers and Soft matter;
Is part of
Applied Physics
Contact personprof.dr. P.A. Bobbert
Contactperson for the course
prof.dr. P.A. Bobbert
Other course modules lecturer
Responsible lecturer
prof.dr. P.A. Bobbert
Feedback and reachability
Other course modules lecturer
Subject matter expert
prof.dr. P.A. Bobbert
Other course modules lecturer
dr. A. Lyulin
Other course modules lecturer
Academic year2016
4  (24/04/2017 to 09/07/2017)
Starting block
TimeslotB: B - Mo 5-8, Tu 9-10, We 1-4
Course mode
Registration openfrom 15/06/2016 up to and including 26/03/2017
Application procedureYou apply via OSIRIS Student
Registration using OSIRISYes
Registration open for students from other department(s)Yes
Waiting listNo
Number of insufficient tests-
Number of groups of preference0
Learning objectives
The students will learn

  1. the theoretical background of classical and quantum computer computations in Materials Science
  2. to use state-of-the-art computer programs to perform themselves computations on materials of specific interest
Classical part:

  • position and historical background of Computational Materials Science
  • periodic boundary conditions and potential cut-off
  • Molecular Dynamics (MD): numerical integration of Newton’s equations of motion, Euler integration scheme
  • Verlet algorithm and its modifications, local and global errors, stability
  • the main statistical ensembles used in MD
  • practical organization of MD programs: initialization, production, analysis
  • autocorrelation functions, mean-square displacements
  • energy conservation, energy fluctuations
  • MD of a simple liquid: Lennard-Jones model
  • simulations of complex fluids in “soft matter”
  • pressure and temperature calculations in MD

Quantum part:

  • the Born-Oppenheimer approximation
  • Density-Functional Theory (DFT): the two theorems of Hohenberg & Kohn
  • Kohn-Sham theory
  • the local density approximation (LDA)
  • spin-density-functional theory and ferromagnetism
  • gradient approximations
  • pseudopotentials
  • ab-initio quantum MD
Entrance requirements
The following course module must be completed:
- Computational and mathematical physics (3MA010)
Entrance requirements tests
Assumed previous knowledge
Previous knowledge can be gained by
Resources for self study
Short promotional description of the course
Het is tegenwoordig mogelijk om de structuur en het gedrag van materialen te voorspellen met computerberekeningen op de atomaire schaal. Dit is van groot belang voor het ontwerp van nieuwe materialen met gewenste eigenschappen. In deze cursus leren studenten de structuur en het gedrag te bepalen van materie in de vaste, vloeibare, en vloeibaar-kristallijne toestand door zelf computersimulaties en –berekeningen uit te voeren.
Short promotional description of the course
It is nowadays possible to predict the structure and behaviour of materials from computer calculations at the atomic scale. This is great importance for the design of new materials according to our wishes. In this course, students learn how to determine the structure and behaviour of matter in the solid, liquid, and liquid-crystalline phases by performing themselves computer simulations and calculations.
Bachelor College or Graduate School
Graduate School
Additional previous knowledge
3MA010 Computational and mathematical physics
Additional previous knowledge
3MA010 Computational and mathematical physics
Required materials
Recommended materials
Mathematica 9 / 10
versie 10.4 see TU/e website (Wolfram)
Quantum MD software - Lecturer
Classical MD software - Lecturer
Lecture notes with references to relevant literature
Or Xming (Opentext)
Visualization software - Lecturer
SSH Secure Shell
Instructional modes
College / course


Studio Classroom


Oral examination
Test weight100
Minimum grade6
Test typeOral examination
Number of opportunities2
OpportunitiesBlock 4, Block I
Test duration in minutes-


During the course students will be assigned a number of tasks on which a report should be written. This report will be d

Kies de Nederlandse taal