Master's Programme in Materials Research is responsible for the course.
Modules where the course belongs to:
- MATR300 Advanced Studies in Materials Research
- Study Track in Computational Materials Physics
- TCM300 Advanced Studies in Theoretical and Computational Methods
The course is available to students from other degree programmes.
- Basics of mechanics and structure of matter and molecules
- Thermodynamics at the level of course FYS2001 Basics of Thermophysics
- Programming skills (file read/write, calculus) to independently solve small programming tasks. Programming will not be taught on the course.
- Familiarity with the Linux programming environment is strongly suggested.
- Knowledge of solid state physics on the level of course MATR303 Solid State Physics I is recommended.
- Knowledge of quantum mechanics on the level of course FYS2018 Quantum Mechanics I is recommended.
Course MATR327 Computational Nanoscience develops further the skills in applying molecular dynamics in nanoscale simulations.
After successful completion of the course you will
- understand the theoretical basis of MD simulations
- know typical application areas, and can assess the suitability of the method to a given problem
- can independently design, run and analyse a simulation in a relatively simple scientific problem
- understand the significance of basic algorithms and their parameters for a successful simulation
- understand the method well enough to be able to deepen your knowledge of details independently
- also learn independent project work and solving open real-world problems
Can be taken either in the first or second year of studies.
Given every second year (odd years), autumn term (periods I & II).
- Application areas of molecular dynamics in physics, chemistry and biophysics
- Theoretical basis and algorithms for simulations
- Sampling of phase space and solving MD algorithms piece by piece
- Geometry optimization
- Integrating equations of motion
- Calculating interactions for different types of systems
- Basics of Ab Initio MD
- Taking system temperature and pressure into account
- Applying this knowledge to solve problems in practice
- Analyzing the results
- Visualization at the atomic level
- Supplementary reading
- Allen and Tildesley: Computer Simulation of Liquids
- Andrew R. Leach: Molecular Modelling. Principles and Applications
- Frenkel and Smit: Understanding Molecular Simulation
- M. Tuckerman: Statistical mechanics: Theory and Molecular Simulation
- Marx and Hütter, Ab Initio Molecular Dynamics
Weekly lectures and exercises (individual work). Three computational projects (individual). Final exam. Total hours 250.
Final grade is based on exercises (25 %), exam (25 %) and three projects (50%).
Exercises, projects and exam (all three count into completion).
Exercises are mostly small simulation tasks and sometimes theoretical ones. Projects are larger, more open research tasks with reports.