6 EC
Semester 2, period 5
5254AIMD6Y
| Owner | Master Chemistry (joint degree) |
| Coordinator | E.J. Meijer |
| Part of |
A recap of notions of Statistical, Classical, and Quantum Mechanics, and Molecular Dynamics (MD) techniques that are essential for the course. Density Functional Theory (DFT) of electronic structure and the concept of DFT-based MD. Implementation of DFT-MD via the Car-Parrinello Lagrangian. Plane-wave pseudopotential description of electronic wave functions in periodic systems. Numerical implementation. Analysis techniques for structural and electronic properties. Applications that highlight the various aspects using a basic Ab Initio MD programme will be an essential part of the course.
To learn the basic theoretical background and simple applications of Density Functional Theory based Molecular Dynamics.
Lectures, accompanied by computer exercises and a small project.
Activity | Number of hours |
Zelfstudie | 168 |
The programme does not have requirements concerning attendance (OER-B).
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The 'Regulations governing fraud and plagiarism for UvA students' applies to this course. This will be monitored carefully. Upon suspicion of fraud or plagiarism the Examinations Board of the programme will be informed. For the 'Regulations governing fraud and plagiarism for UvA students' see: www.student.uva.nl
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