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Syllabus for

Academic year
TIF035 - Computational materials physics
Owner: TTFYA
5,0 Credits (ECTS 7,5)
Grading: TH - Five, Four, Three, Not passed
Level: D
Department: 16 - PHYSICS

Teaching language: English

Course module   Credit distribution   Examination dates
Sp1 Sp2 Sp3 Sp4 No Sp
0105 Written and oral assignments 5,0 c Grading: TH   5,0 c    

In programs



Professor  Per Hyldgaard
Professor  Göran Wahnström


For single subject courses within Chalmers programmes the same eligibility requirements apply, as to the programme(s) that the course is part of.


The rapid advances in computational methods, new algorithms and basic
theory of electronic structure have now made it feasible to calculate
material properties directly from fundamental physical laws that provide
new insights about vital problems in science and technology.
These calculations are increasingly becoming tools used by material
scientists and engineers to understand characteristic properties of
materials, to make specific predictions for real materials, and to
design materials on the atomic scale with desired functions.

The aim of this course is to provide an introduction to the field, the
capabilities of the methods, and challenges for the future and
practical experience in carrying out computations of materials properties.


Large scale calculations of electronic structure and dynamics, and molecular dynamics are increasingly becoming tools used by material scientists and engineers to (1) understand characteristic properties of materials; (2) make specific predictions for real materials; (3) design materials on the nano scale with desired functions using single atoms and molecules as building blocks. In this course we will give a introduction to the basis for these new tools encompassing density functional theory for electronic structure and its implementations using powerful computational methods and algorithms for parallel computing . This course includes also a practical training in carrying out computations of materials properties and relating result to experimental data. We will also stress how these calculations can be used to develop new concepts and understanding of materials properties.

More specifically, we will cover basics of density functional theory including practical approximations for exchange-correlations functionals and their capabilities, plane wave and localized orbitals basis set methods, quantum molecular dynamics, simplified tight binding methods, model potentials etc


The basic theory, methods and general materials properties and phenomena are covered by a series of lectures. Some important applications to
specific materials are illustrated by student presentations of literature and computer projects. The practical experience of carrying out computations of material properties is obtained by supervised computer excercises and individual computer projects using primarily preexisting electronic structure and molecular dynamics codes. In addition, this training includes also experience of using modern object oriented scripting languages as a common platform to steer and analyze and combine results from various codes.


The course is based on lecture notes, articles and reference books such as "Electronic Structure: Basic Theory and Practical Methods" by R. M. Martin (Cambridge University Press) and to a lesser extent A. P. Sutton, "Electronic Structure of Materials" (Oxford Science Publications) and D. Pettifor, "Bonding and Structure of Molecules and Solids" (Oxford Science Publications).


The examination will be individualized and adjusted to previous background and interests. Literature and computer project work and oral presentations forms the most important part of the examination but also home work problems on basic theory and methods.

Page manager Published: Thu 03 Nov 2022.