Modul

The module will be completed by an oral exam (ca. 30 min).

Graduates know the basic concepts for implementing numerical simulations in molecular dynamics on serial and parallel computer architectures. They can name the numerical results and procedures required for simulation in molecular dynamics, apply them to specific problems and implement them.

None

• Linked-cell method for short-range potentials
• Parallel programming with MPI
• Various potentials and molecules
• Time integration methods
• Aspects of numerical geometric integration
• Methods for the simulation of long-range potentials

The module M-MATH-102888 (Numerical Methods for Differential Equations) and some programming skills in C (or C++) are recommended.

Total workload: 240 hours

Attendance: 90 hours

• lectures, problem classes, and examination

Self-study: 150 hours

• follow-up and deepening of course content,
• work on problem sheets,
• literature study and internet research relating to the course content
• preparation for the module examination