Exercises

The following exercises are part of the the course CHE 437 Condensed Matter Electronic Structure Theory held at University Zürich during the fall semester 2017.

Frequently Asked Questions

1. Login and running commands
2. First simulation run

1. Basic electronic structure calculation

hand-in date: 2017-10-04

1. Electronic structure calculation using DFT

hand-in date: 2017-10-11

1. Geometry optimization using DFT
2. Calculations with Periodic Boundary Conditions

hand-in date: 2017-10-18

1. Projected density of states and Band structure for WO$_3$

hand-in date: 2017-10-25

1. Path optimization using NEB
2. Exercise 4 if not already finished

hand-in date: 2017-11-01

1. Phonon band structure calculation using CP2K and Phonopy
2. Analyzing defects in bulk silicon
3. Analyzing defects in graphene

hand-in date: 2017-11-08

1. Adsorption on Graphene
2. Simulation of STM images

hand-in date: 2017-11-15

1. Useful tools

presentation date: TBA