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Before choosing course

Computer-aided theoretical modeling of atomic-scale processes in materials is nowadays widely used in materials research, complementing the traditional research approaches (experiment and theory). An introduction into the techniques of atomic-scale modeling will be given within the present course. The main emphasis will be made on so-called first-principles calculations, in which the studied system is considered quantum-mechanically as a collection of electrons and nuclei, and atomistic simulations such as Monte Carlo method and molecular dynamics.
The course consists of a seminar series in Atomic-scale Materials Science (AMS), with regular participation of senior scientists, postdocs, and PhD students. The seminars are given weekly by all the seminar participants, according to the schedule maintained by the appointed Secretary (normally a PhD student). Presentations by senior researchers are to be short lectures on relevant subjects within AMS, literature reviews, or research news. Each student is given the task to review the periodic literature or a set of textbook chapters on a specific topic of first-principles or atomic-scale modeling (by agreement with the Teachers) and prepare at least 3 seminar presentations (45 min. each) about the topic.

Course offering missing for current semester as well as for previous and coming semesters
* Retrieved from Course syllabus FMH3623 (Spring 2019–)

Content and learning outcomes

Course contents

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Intended learning outcomes

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Course Disposition

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Literature and preparations

Specific prerequisites

Admitted to PhD studies

Basic courses within Quantum Mechanics and Statistical Physics, or equivalent

Recommended prerequisites

Basic courses within Quantum Mechanics and Statistical Physics, or equivalent


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  • R. Martin, “Electronic Structure. Basic theory and Practical Methods” (Cambridge University Press, Cambridge, 2004).
  • D.G. Pettifor, “Bonding and Structure of Molecules and Solids” (Clarendon Press, Oxford,1995).
  • D. Frenkel and B. Smit, Understanding molecular simulation: from algorithms to applications (Academic Press: San Diego, 1996).
  • V. Bulatov and W. Cai, Computer simulations of dislocations, (Oxford Univ. Press: Oxford, 2006); Online material

Presentation pictures and supplementary course material, which is distributed to the seminar participants

Examination and completion

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

Grading scale

P, F


  • SEM1 - Seminar, 6,0 hp, betygsskala: P, 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 Pavel Korzhavy

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

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Offered by

ITM/Materials Science and Engineering

Main field of study

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Education cycle

Third cycle

Add-on studies

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Andrei Ruban (; Cláudio Lousada (; Pavel Korzhavy (

Postgraduate course

Postgraduate courses at ITM/Materials Science and Engineering