Electronic Structure and Properties of Solids

Lecture

Group theory applied to molecules

Seminar

According to the module description, the exercise starts with an entry test querying knowledge from classical mechanics, quantum mechanics, electrodynamics as well as basic solid state theory (as taught e.g. in "Struktur der Materie 1").

All this year's students have the required PVL and may attend the oral exam.
Don't forget to sign in for a specific date+time in the list!
You can find the current list here.

At the end of the semester, there will be a computer exam where the students have to apply the techniques taught in the practical (computer) part to a sample crystal.

Sheets and Answers "Blackboard Exercise"

ContentDateEx.SheetAnswers
Group theory I:
Definition, Cayley tables 
skipped click
Group theory II:
Euclidean group and its subgroups
skipped click
Group theory III:
Analytical geometry (part 1)
skipped click
Group theory III:
Analytical geometry (part 2),
Point groups + example
skipped click
Solid State Physics I:
Definitions in real and reciprocal space
16.10.2019
30.10.2019
06.11.2019
clickclick
Solid State Physics II:
Electron gas / Sommerfeld model, DOS
skipped click
Solid State Physics III:
Bloch model, SGL in reciprocal space
skipped click
Solid State Physics IV:
Pseudo potentials
see DFT  

Sheets and Answers "Computational Exercise"

ContentDateEx.SheetAnswers
Crystal visualization16.10.2019clickclick
Crystal creation,
Introduction to ASE
13.11.2019
27.11.2019
click click
Ground state calculations
with GPAW, density plot
04.12.2019
11.12.2019
clickclick
Convergence tests18.12.2019clickclick
Energy-volume curves08.01.2020
15.01.2020
clickclick
Bandstructure calculation22.01.2020clickclick
Density of states29.01.2020clickclick
DOS and thermodynamics29.01.2020clickclick
Computer test (PVL)05.02.2020  
DOS and magnetismskipped  
Surface energiesskipped  

Python Scripts

Note: Because of some Drupal security precautions you have to rename the files yourselves and change the extensions from *.txt to *.py!

  • Spglib based CIF analyzer     download

Bring your own laptop

You may bring your own laptop, but make sure the following is working properly:

On a recent Debian Linux system, you are done with:
apt install python3-numpy python3-matplotlib python3-ase python3-gpaw

Literature

This list should give you a small subset of fair books on certain topics. There is no "the book for this lecture". Instead, you should start creating a list of books you can work well with yourselves. Please see the following list solely as suggestions.

  • Mathematics for physicists
    • S. Großmann: Mathematischer Einführungskurs für die Physik (ubamzn)
    • H. Korsch: Mathematische Ergänzungen zur Einführung in die Physik (amzn)
  • General theoretical physics basics
    • T. Fließbach: Lehrbuch zur theoretischen Physik 1-4 (ubamzn)
    • M. Bartelmann: Theoretische Physik (ubamzn)
  • Group theory
    • R.A. Evarestov, V.P. Smirnov: Site Symmetry in Crystals (ubamzn)
  • General solid-state physics
    • R. Groß, A. Marx: Festkörperphysik (ubamzn)
    • C. Kittel: Introduction to solid-state physics (ubamzn)
  • Electronic Structure & Ab initio / DFT
    • R. Martin: Electronic Structure: Basic theory and... (ubamzn)
    • J. Singleton: Band Theory and Electr. Prop. of solids (ub, amzn)
  • Thermodynamics
    • S. Blundell: Concepts in themal physics (ub, amzn)
    • M. Dove: Structure and dynamics (ubamzn)
    • M. Dove: Introduction to lattice dynamics (ubamzn

Python Tutorials

  • Short tutorial, probably sufficient for this course
  • Official Python tutorial - comprehensive.
  • Code Academy  - interactive but only 'pure' python, no focus on numpy, matplotlib, etc.
  • Python 2/3 course - static website but very good as reference for syntax. reading the first few chapters is perfectly enough!
  • Udacity courses  here or here - hand-on programming with YT-clips and online editors, self-paced learning and interactive quizzes + student support community (some but not all free of charge)
  • Numpy reference page, current version is 1.13.3
  • Matplotlib reference page, current version is 2.1.0
  • SciPy reference page: If numpy is not enough..., current version is 1.0.0
  • SymPy rererence page: Nice alternative to Mathematica, works in cmd line!
  • Overview of even more tutorials/websites/etc.