To have passed the exam of Physical Chemistry (Molecular modeling in Wroclaw for Polish students) of Laurea Magistrale or at least to have attended the course is warmy recommended.
Each student will prepare a short presentation about a specific application of the considered method(s) and will be asked about the main features of the considered computational methods.
The students will master the use of methods adopted for the computational study of molecular systems and will become able to understand their application to specific problems by solving a simple chemical probrem numerically.
Molecular Dynamics and MC simulation methods: theory ana examples. Discussion of some examples of the applications of DFT and other ab initio methods to material science direcly from suitable scientific papers or reviews.
- Frenkel and Smit, Understanding molecular simulations, Academic Press
- Allen and Titdesly, Comuter simulations of luquids, Clarendon Press, 1978 The course materials will include original or review papers published on scientific international Journals.
Face to face, tutorials to deepen specific topics.Besides the lectures, practising on existing codes or developing simple codes.
The coulse will be held in English