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46450-01 - Lecture: Computational Quantum Mechanics Based Design of Matter: Discovering Novel Molecules, Liquids, or Materials (3 CP)
| Semester | spring semester 2019 |
| Course frequency | Irregular |
| Lecturers | Anatole von Lilienfeld (anatole.vonlilienfeld@unibas.ch, Assessor) |
| Content | Inverse Question Computing properties: Quantum & Statistical Mechanics/Accuracy vs Cost Chemical Compound Space Perturbation theory and machine learning Optimization (Stochastic, Evolutionary, Gradient, Discrete) High-Performance Computing Examples of compound design |
| Learning objectives | Students will become familiar with the state of the art in computational materials and molecular design |
| Bibliography | In Mathematical Physics Studies (Springer) volume IX, page 417, (2014) 'Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View' edited by Luigi Delle Site (FU Berlin) and Volker Bach (TU Braunschweig): Chapter ``Towards the Computational Design of Compounds from First Principles' by von Lilienfeld. Also available online at http://www.chemie.unibas.ch/~anatole/pubs/SpringerChapter2013.pdf |
| Admission requirements | Attend minimal number of lectures |
| Course application | Belegen via MOnA. |
| Language of instruction | English |
| Use of digital media | No specific media used |
| Interval | Weekday | Time | Room |
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No dates available. Please contact the lecturer.
| Modules |
Doctorate Chemistry: Recommendations (PhD subject: Chemistry) Module Specialisation (Master's Studies: Chemistry (Start of studies before 01.08.2017)) Module Specialisation: Chemistry (Master's Studies: Nanosciences) Module: Physical Chemistry (Master's Studies: Chemistry) |
| Assessment format | continuous assessment |
| Assessment details | Written exam |
| Assessment registration/deregistration | Reg.: course registration, dereg: cancel course registration |
| Repeat examination | no repeat examination |
| Scale | 1-6 0,5 |
| Repeated registration | as often as necessary |
| Responsible faculty | Faculty of Science, studiendekanat-philnat@unibas.ch |
| Offered by | Departement Chemie |