Computational Methods for Nanomaterials 7.5 Credits

Beräkningsmetoder för nanomaterial
Second cycle, F7051T
Course syllabus valid: Autumn 2018 Sp 1 - Present
The version indicates the term and period for which this course syllabus is valid. The most recent version of the course syllabus is shown first.

Syllabus established
by Mats Näsström 15 Feb 2018

Last revised
by Mats Näsström 15 Feb 2018

Education level
Second cycle
Grade scale
U G#
Subject group (SCB)

Entry requirements

M0029M Differential Calculus, M0030M Linear Algebra and Integral Calculus, as well as M0031M Linear Algebra and Differential Calculus; F0047T Quantum Physics; F7045T Solid state physics or equivalent. Be able to write simple computer programs (e.g. D0009E). It is beneficial to be able to use Matlab or Gnuplot for data analysis, and have studied F7035T Statistical Physics and Thermodynamics as well as M0014M Mathematical Physics, or equivalent.

More information about English language requirements


The selection is based on 20-285 credits

Course Aim

1. Knowledge and understanding 

- Understand the background and implementation for modeling within electron structure and dynamics simulations. 
- Understand the principle of, and be able to use, different calculation methods. 
- Have insight into what electronic structure and dynamics are used for and what kind of questions can be answered. 
- Know how computational physics fits into today's research in material and product development. 

2. Skills and abilities 

- Plan and perform simple: 
   o   DFT calculations 
   o   Monte Carlo simulations 
   o   Molecular Dynamics simulations 
   o   spin-dynamics simulations. 
- Identify and correct common sources of error in calculations. 
- Be able to choose the appropriate method to use to describe different systems and properties. 
- Be able to analyze (evaluate and assess) calculation results. 
- Name various experimental methods that provide information about properties of interest. 

3. Valuation and approach 

- Have exercised their ability to make physical explanations. 
- Have the ability to design electron structure and dynamics simulations to increase understanding of material-related applications. 
- Be able to determine which methodological simplifications and model assumptions can be made to perform meaningful simulations. 
- Be able to relate and compare the calculation results with experimental data.


Introduction to electronic structure description of solids and nanostructures 
Overview of different methods of electronic structure calculations. 
Basic description, advantages and limitations for different calculation methods. 
Overview of various experimental methods used for investigating solids and nanostructures. 
Use of different methods depending on the system's length-scale and the excitations time-scale. 
Description of ground states with Density Functional Theory (DFT) and review of methods for calculating excited states. 
Monte Carlo (MC) simulations 
Atom-Spin Dynamics (ASD) 
Molecular Dynamics (MD) simulations


Teaching takes the form of lessons, problem solving and laboratory work


Written report of  practical sessions and final project. Other forms of examination may occur.

Corina Etz

Literature. Valid from Autumn 2018 Sp 1 (May change until 10 weeks before course start)
Richard M. Martin: Electronic structure – Basic theory and Practical Methods, Cambridge, 2013, ISBN 978-0-521-53440-6.
D. Frenkel and B. Smit: Understanding molecular simulation- from algorithms to applications, Academic Press, 2002, ISBN-13: 978-0-12-267351-1.
Additional material from the course’s website: Canvas

Course offered by
Department of Engineering Sciences and Mathematics

0001Project5.5TG U G#
0002Laboratory Work2.0TG U G#

Study guidance
Study guidance for the course is to be found in our learning platform Canvas before the course starts. Students applying for single subject courses get more information in the Welcome letter. You will find the learning platform via My LTU.