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

Vorlesung Ankündigung

Computational Nanoscience

Tuesday 10:00-12:00 in Phy 5.0.21

original manuscript from Linus Pauling,
code and output file and a wavefunction of carbon nanotube
calculated by N. Meyer
title:Computational Nanoscience
uni code:52 853
type of lectures:Modulvorlesung / Module Course
module: 1 module (½ lecture + ½ computer lab)
given by: G Cuniberti
lecturer: G Cuniberti
schedule:2005WS Tuesday 10:00-12:00
course language:Deutsch (oder Englisch)
room:Phy 5.0.21
credits:½ module (1 module with computer lab)
summary:The goal of this course is to build up practical experience in numerical calculations in the field of nanoscience and solid state physics in general.
Starting from an initial getting-started with scientific computing (a sort of a Hallo world program for computational physics), we will proceed to cover the
  • mechanic and electronic properties of molecules and periodic structures and
  • quantum transport through nanostructures.
To make the participation as interesting and fruitful as possible, we will adopt the following concept:
  • students cluster and work in teams of two people;
  • the semester is split in five mini-projects of three weeks each
  • the first two weeks of each project are "tutorial sessions" in the Physics Department computer lab, unix "CIP pool" in room Phy 1.0.02; during this time the project should be completed with the help of small propaedeutic exercises
  • every third week every team will present its own work in a "presentation session'' (about five-minute mini-talk)
participants:actual list
online form:link
problem set, lecture notes:

Lab class sheets
  • preliminary stuff
  • project 1
    • sheet 1: pdf
    • sheet 2: pdf
    • sheet 3: pdf
      team presentations:
      DietzBreu pdf
      group42 pdf
      VKr-GaN pdf
      SKS pdf
  • project 2
    • sheet 4: pdf
    • sheet 5: pdf
    • sheet 6: pdf
      team presentations:
      DietzBreu pdf
      group42 pdf
      VKr-GaN pdf
      SKS pdf
  • project 3
  • project 4
    • sheet 10: pdf
    • sheet 11: pdf
    • sheet 12: pdf
      team presentations:
      DietzBreu pdf
      group42 pdf
      VKr-GaN pdf
  • project 5
    • sheet 13: pdf
    • sheet 14: pdf
    • sheet 15: pdf
      team presentations:
      DietzBreu pdf
      group42 pdf
      VKr-GaN pdf



1. Electrons in a magnetic field
2. Molecular vibrations and phonons
3. Electronic structure of molecules and crystals
4. Quantum transport


  • I have no experience in programming. Will I have a chance to follow?

    Scientific programming is very different from what you might have learned back in an introductory programming (c) course you took years ago (if you did it at all). If you can scrap up from your memories some basic knowledge about programming in c, we will take you from there and give you enough sample codes to start right through.
  • I have been programming for years. What new can you teach to a hacker like me?

    Did we mention that scientific programming is very different from what you might have used before? However: if you need more challenge than the regular tasks, we'll certainly find something for you to chew on...
  • Is this just about translating formulas into c-code, or what?

    Of course, numerics usually starts out from some analytical formula, which will be given in the theory lecture. But beyond translating this formula into c-code, scientific computing is also about setting up a program to run a job, using libraries, storing and postprocessing of data as well as visualizing, interpreting and presenting the results. All this will appear somewhere along the course through the various projects.
  • One presentation every three weeks?! Are you crazy?

    First: you are in a team, so you may split the work. Second: The presentation is supposed to be very short and informal. Third: You will get an excellent template, so you just have to fill in a bit of text and a few graphs. All in all, these presentations are the perfect opportunity to get some routine in presenting your ideas in a friendly, informal environment. In your future work, be it in academics or in the industry, presentation skills are complentary and important factors to success!
  • These presentation sessions -- all teams presenting solutions to the same task -- how boring do you want to be?

    To save everybody the boredom of listening to several nearly-identical talks, the projects will consist not only of a mandatory task, but also a creative part: you are encouraged to go beyond the given task, try out your own ideas and present your own discoveries. This is, where the fun of research begins!

last modified: 2021.05.05 Wed
author: webadmin