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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

Vorlesung Ankündigung

Concepts of molecular modeling

Tuesdays 11:10-12:40 + 13:30-14:30 in room 115, Hallwachsstraße 3

title:Concepts of molecular modeling
uni code:131413
type of lectures:Compulsory introductory module course
credit points: 4 European credit transfer system points (ECTS-points)
given by: G Cuniberti
lecturer: G Cuniberti
schedule:2007WS Tuesdays 11:10-12:40 + 13:30-14:30
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.
problem set, lecture notes:


TOC: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; Hartree-Fock equations; density functional theory. Elements of structure prediction, Car-Parinello-like simulations.

course overview (pdf)
course poster (pdf)

last modified: 2021.09.01 Wed
author: webadmin