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MH2046 Quantum Metallurgy 6.0 credits

Course memo Autumn 2021-50183

Version 1 – 05/09/2022, 1:59:45 PM

Course offering

Autumn 2021-1 (Start date 01/11/2021, English)

Language Of Instruction


Offered By

ITM/Materials Science and Engineering

Course memo Autumn 2021

Headings denoted with an asterisk ( * ) is retrieved from the course syllabus version 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

Learning activities

Lectures and computer classes.

Detailed plan

Learning activities Content Preparations
Lectures Quantum mechanics, ab initio methods, application of these methods to materials science problems Literature
Computer classes Lerning the-state-of-the-art ab initio methods for solving materials science problems  
Project Solving specific materials science problems using ab initio methods  

Schema HT-2022-963
Schema HT-2021-795


No information inserted

Preparations before course start

Recommended prerequisites

MH2052 Applied Thermodynamics and Kinetics

MH2048 Advanced Course in Materials Design


D. Pettifor, "Bonding and Structure of Molecules and Solids".


Student and department computers.


VASP, Quantum espresso.

Examination and completion

Grading scale

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


  • PRO1 - Project Assignment, 6.0 credits, Grading scale: 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.

The section below is not retrieved from the course syllabus:

Project Assignment ( PRO1 )

Grading criteria/assessment criteria

Students are expected to understand some basics of ab initio modeling of materials.

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

No information inserted

Round Facts

Start date

1 Nov 2021

Course offering

  • Autumn 2021-50183

Language Of Instruction


Offered By

ITM/Materials Science and Engineering


Communication during course

Personal communication and through e-mails.

Course Coordinator