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Computational Materials Science II: Concepts of molecular modeling (222)
Tuesdays 2. DS (09:20-10:50) (Lecture), Wednesdays 4. DS (13:00-14:30) + Wednesdays 5. DS (14:50-16:20) (Exercise Class) in room 115, Hallwachsstraße 3
| title: | Computational Materials Science II: Concepts of molecular modeling (222) |
| type of lectures: | Compulsory introductory module course |
| credit points: | 4 European credit transfer system points (ECTS-points) |
| given by: | G CunibertiR Gutierrez |
| lecturer: | G Cuniberti |
| schedule: | 2010WS Tuesdays 2. DS (09:20-10:50) (Lecture), Wednesdays 4. DS (13:00-14:30) + Wednesdays 5. DS (14:50-16:20) (Exercise Class) |
| course language: | English |
| room: | room 115, Hallwachsstraße 3 |
| credits: | Compulsory introductory module in the international master
program Nanobiophysics, the module is also suitable for
students of affiliated exchange programmes as well as other
study courses, especially in materials science, physics,
chemistry, biology and nano sciences. The module is a fix
element of an optional course in materials science.
The
credit points can be acquired if the module examination is
successfully passed. The module examination consists
of:- an oral examination (duration 15-20
minutes)
- a modelling project (practical)
For
the module 4 credit points can be awarded. The module
grade is composed of the grades of the examinations:
- 50%: oral examination
- 50%:
project
The workload is 120 working hours
(attendance at lecture and practicals, preparation, self
study, preparation for examinations). |
| summary: | After successful attendance the students will acquire new insights on some fundamental microscopic processes in nanoscience. In particular they will obtain the basic concepts of atomistic simulations to model and predict the properties of real materials from small organic molecules to the solid state.
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| TOC: | The following topics are dealt with:
General features of molecular mechanics force fields; energy minimization and general methods for exploring the energy surface;
statistical and thermodynamic physical properties: Monte Carlo sampling and molecular dynamics simulations.
Computational quantum mechanics; one-electron atoms; molecular orbitals; Hückel theory
course overview (pdf)
course poster (pdf) |
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last modified: 2020.12.01 Tue
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Prof. Dr. Gianaurelio Cuniberti
secretariat:
postal address:
Institute for Materials Science
TU Dresden
01062 Dresden, Germany
visitors and courier address:
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