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Before choosing course

Materials science is a very fast developing subject. The ever increasing computer power allows a detailed study of materials at different spatial and temporal scales. In such a hierarchical modeling, one scale is certainly special: an atomic scale at the electronic structure level. This is the starting point for all the other scales and this is where accurate physical theory can be applied to learn what happens in materials in details, not accessible by other theoretical and experimental tools.

First-principles methods are not only standard tools for a deep-level investigation in materials science nowadays, but they are becoming an important component of an intelligent design of new materials in industry.

This course is to be considered as an INTRODUCTION into the field of first-principles calculations, with the purpose of spreading knowledge (not legends) about this type of computational tools.

The main concentration is on understanding the general idea behind first-principles methods, their weak and strong sides, solved and unsolved problems. Student will learn what kind of materials science problems can be tackled using first-principles methods and how such methods can be used.What is possible and trustable, and what is still not.

(The picture is the art-work "Quantum corral" by Julian Vass-Andrea, representing electron density wave of Fe atoms on Cu surface. Credit:

Choose semester and course offering

Choose semester and course offering to see information from the correct course syllabus and course offering.

* Retrieved from Course syllabus MH2046 (Autumn 2020–)

Content and learning outcomes

Course contents

Basic statistical physics, molecular dynamics,
Monte Carlo methods, overview of quantum mechanics, band structure, Fermi level, the nature of the chemical binding, density functional theory, calculation of structural stability in metals and alloys and energy for different defects.
Calculation of mechanical and electric properties, simulation of phase transitions.
Accuracy and limitations of the technology.
Overview of softwares.

Intended learning outcomes

After passing the course, the student should be able to:

  • Apply the basic principles of quantum metallurgical strategies and its limitations with regard to the size of the evaluated systems and the time scale
  • Identify which type of materials science problem (threshold displacement energy, mechanical, kinetic etc) that is possible to solve or can be solved by means of ab initio tools, and reach the expected precision and the reliability for ab initio modelling for different properties and materials
  • Justify for and use one of the available ab initio programs, install the structure for the corresponding ab initio modelling and select the main parameters for first principle calculations

Course Disposition

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Literature and preparations

Specific prerequisites

Basic knowledge of quantum mechanics and the Schrödinger equation equivalent to course MH1026 Material Physics, and ab initio calculations, Density Functionality Theories (DFT) equivalent to course MH2048 Advanced Course in Materials Design.

Recommended prerequisites

MH2040 Applied Thermodynamics and Kinetics, Part 1

MH2048 Advanced Course in Materials Design


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Examination and completion

If the course is discontinued, students may request to be examined during the following two academic years.

Grading scale

A, B, C, D, E, FX, F


  • PRO1 - Project Assignment, 6,0 hp, betygsskala: A, B, C, D, E, FX, F

Based on recommendation from KTH’s coordinator for disabilities, the examiner will decide how to adapt an examination for students with documented disability.

The examiner may apply another examination format when re-examining individual students.

Opportunity to complete the requirements via supplementary examination

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Opportunity to raise an approved grade via renewed examination

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Profile picture Andrei Ruban

Ethical approach

  • All members of a group are responsible for the group's work.
  • In any assessment, every student shall honestly disclose any help received and sources used.
  • In an oral assessment, every student shall be able to present and answer questions about the entire assignment and solution.

Further information

Course web

Further information about the course can be found on the Course web at the link below. Information on the Course web will later be moved to this site.

Course web MH2046

Offered by

ITM/Materials Science and Engineering

Main field of study

Materials Science, Materials Science and Engineering

Education cycle

Second cycle

Add-on studies

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Andrei Ruban,