Electronic Structure and Properties of Solids

Lecture

Group theory applied to molecules

Seminar

Will be given again in winter term 2019/2020.

Sheets and Answers "Blackboard Exercise"

ContentDateEx.SheetAnswers
Group theory I:
Definition, Cayley tables 
30.10.2018click 
Group theory II:
Euclidean group and its subgroups
13.11.2018click  
Group theory III:
Analytical geometry (part 1)
27.11.2018
04.12.2018
18.12.2018
08.01.2018
click 
Group theory III:
Analytical geometry (part 2),
Point groups + example
 click 
Solid State Physics I:
Definitions in real and reciprocal space
04.04.2019clickclick
Solid State Physics II:
Electron gas / Sommerfeld model, DOS
18.04.2019
25.04.2019
clickclick
Solid State Physics III:
Bloch model, SGL in reciprocal space
02.05.2019
09.05.2019

clickclick
Solid State Physics IV:
Pseudo potentials
 see DFT  

Sheets and Answers "Computational Exercise"

ContentDateEx.SheetAnswers
Crystal visualization23.10.2018click 
Crystal creation,
Introduction to ASE
06.11.2018click 
Ground state calculations
with GPAW, density plot
20.11.2018
11.12.2018
click 
Convergence tests11.12.2018
15.01.2019
click 
Energy-volume curves22.01.2019click  
Bandstructure calculation29.01.2019click 
computer test (PVL) -- 
DOS and thermodynamics click  
DOS and magnetism   
Surface energies   

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

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

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.