Exercises

Note

CAMd summer school 2016 participants, please read this page before you start working on the exercises.

In order to do the exercises, it helps with a little bit of knowledge of ASE and Python. Here are some useful resources:

• Some Frequently asked exercise questions.
• The Python homepage.
• The ASE homepage.
• ASE’s What is Python? section.

The exercises are used in the course Electronic structure methods in materials physics, chemistry and biology.

Introductory exercises

Do these first…

• Getting started with GPAW
• Basics of GPAW calculations
• Kohn-Sham wavefunctions of the oxygen atom and CO molecule

Intermediate exercises

• Bulk aluminum
• Setting up an aluminium surface
• Diffusion of gold atom on Al(100) surface

Advanced exercises

Pick among them according to your interest. You can also look at the Tutorials.

• Nudged elastic band calculations

• STM simulations
• Wannier Functions
• Density of states
• Band structure
• Vibrational modes of the H₂O molecule
• Electron spin and magnetic structure
• Electron energy loss spectrum of silver
• G0W0 calculation of the band gap of silicon
• RPA calculation of the cohesive energy of Si
• DeltaCodesDFT - Comparing Solid State DFT Codes, Basis Sets and Potentials
• Plane wave mode and Stress tensor
• Calculation of optical spectra with TDDFT

Further information:

• Frequently asked exercise questions

For comments and questions, write to the Mail List. You can also search in the mailing list archives on the same page.