Numerical methods in theoretical physics; the nature of mathematical experiments. Elements of statistical mechanics. Statistical ensembles and ergodic aspects. Comparative review of molecular dynamics algorithms. Description of macroscopic properties using collective variables and correlation functions. Using simulation for interpreting laboratory experiments (inelastic neutron scattering, etc). Statistical accuracy and systematic errors. Simulation of various phases of condensed matter: crystalline solids, liquids, glasses and quasi crystals. Constrained methods. Non-Newtonian algoritms of molecular dynamics. High-performance methods of simulation. Using parallel processing. Survey of Monte-Carlo methods. Methods of structural characterization using reversed Monte-Carlo. Quantum simulation.
MH2102 Computational Physics 7.5 credits
An advanced course in numerical analysis focusing on the computer simulation of condensed matter systems using particles. The main part of the course concerns the molecular dynamics simulation technique (MD).
Content and learning outcomes
Course contents
Intended learning outcomes
The goals of the course are to
- introduce the basic concepts and techniques of molecular dynamics and other methods of computer simulation of condensed matter,
- present and discuss the role of simulation as an independent method of research in condensed matter physics,
- demonstrate some results obtained by computer simulation which constitute an integral part of the modern condensed matter physics,
so that the students will be able to
- use and understand molecular dynamics simulation.
Literature and preparations
Specific prerequisites
Elementary statistical and solid-state physics. Elementary knowledge of programming and numerical methods.
Recommended prerequisites
Equipment
Literature
To be announced at course start.
Examination and completion
If the course is discontinued, students may request to be examined during the following two academic years.
Grading scale
Examination
- PRO1 - Project, 7.5 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.
Other requirements for final grade
Project with examination (PRO1; 7,5 cr.).
Opportunity to complete the requirements via supplementary examination
Opportunity to raise an approved grade via renewed examination
Examiner
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 room in Canvas
Offered by
Main field of study
Education cycle
Add-on studies
Please discuss with the instructor.