Study-unit THEORETICAL METHODS FOR MOLECULAR DYNAMICS
Course name | Chemical sciences |
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Study-unit Code | GP004037 |
Curriculum | Comune a tutti i curricula |
Lecturer | Andrea Lombardi |
Lecturers |
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Hours |
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CFU | 6 |
Course Regulation | Coorte 2022 |
Supplied | 2023/24 |
Supplied other course regulation | |
Learning activities | Affine/integrativa |
Area | Attività formative affini o integrative |
Sector | CHIM/03 |
Type of study-unit | Opzionale (Optional) |
Type of learning activities | Attività formativa monodisciplinare |
Language of instruction | English |
Contents | The course provides the background knowledge of methods of molecular dynamics. Survey of classical mechanics. Coordinate systems. Potential energy landscapes. Microcanonical and canonical molecular dynamics simulations. Collision dynamics |
Reference texts | Lecture notes and references will be provided by the teacher |
Educational objectives | Background knowledges of basic and advanced methods and mathematical and computational tools of molecular dynamics, from classical (many-body) and quantum (few-body) viewpoints. Practical sessions will be dedicated to parctical applications |
Prerequisites | The background knowledge acquired in the courses of Physycs, Mathematics and "Fondamenti di Chimica Quantistica" are required for a successful completion of the course |
Teaching methods | Lectures covering all the arguments of the course. Practical sessions will be carried out on the main arguments of the course, using laptop computers |
Other information | Period: October-December 2023. Where: Library room, third floor of the Dipartimento di Chimica Biologia e Biotecnologie, Via Elce di Sotto 8 |
Learning verification modality | Seminar presentation (lasting approximately 30/40 minutes) about one of the arguments of the syllabus and questions. For information about support to students with disabilities see http://www.unipg.it/disabilita-e-dsa |
Extended program | Survey of classical mechanics for molecular dynamics. Coordinate systems. Normal modes. Potential energy landscapes of clusters and complex molecules. Zero-gradient points and their classification and representation. Hessian matrix. Steepest descent pathways. Microcanonical and canonical molecular dynamics simulations. Collision dynamics: classical and quantum approaches. Reactive collision dynamics: coordinates and basis sets. Laboratory sessions |