CP2K Open Source Molecular Dynamics

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exercises:2016_uzh_cmest:index

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Exercises

The following exercises are part of the the course Condensed Matter Electronic Structure Theory held at University Zürich during the fall semester 2016.

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Exercise 1

  1. Login and running commands
  2. First simulation run

Exercise 2

  1. Basic electronic structure calculation

Exercise 3

  1. Electronic structure calculation using DFT

Exercise 4

  1. Geometry optimization using DFT

Exercise 5

  1. Path optimization using NEB
  2. Calculations with Periodic Boundary Conditions

Exercise 6

  1. Calculating the bulk modulus of Silicon
  2. Projected density of states for graphene and h-BN

Exercise 7

  1. Getting the band structure of graphene
  2. Analyzing defects in bulk silicon

Exercise 8

  1. Analyzing defects in graphene
exercises/2016_uzh_cmest/index.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1