The following exercises are part of the the course Molecular and Materials Modelling held at ETH Zürich during the spring semester 2014.

1. Single Point Energy Calculation
2. Geometry Optimization
3. Nudged Elastic Band

1. Bond Strength in a molecule
2. Alanine dipeptide: Ramachandran plot
3. Alanine dipeptide: Modifying the parameters of the force field

1. surface energy of Cu(111), Cu(110), Cu(100) and Wulff plot
2. surface energy of Au(110): perfect and reconstructed and other faces

1. Molecular dynamics of alanine dipeptide
2. Molecular dynamics of Au 100 slab

1. Determination of melting temperature of copper from molecular dynamics

1. Basis Sets
2. Reaction Energy
3. Molecular orbitals of Ethene

1. Dye anchoring to TiO$_2$

1. Hartree-Fock exchange for the dihydrogen cation
2. TiO$_2$ Band Gap as a function of %hfx
3. Binding Energy of the Benzene Dimer

1. Linear scaling SCF
2. Maximally Localized Wannier Functions

1. Infrared spectroscopy with MD
2. Simple STM images

1. UV absorption spectroscopy of water
2. band structure and DOS of graphene

1. Properties of Ice from Monte Carlo Simulations

1. Observer NaCl dissociation in water
2. Free Energy Profile of NaCl Dissociation

you@brutusX ~$ module load new cp2k/trunk.13711
you@brutusX ~$ bsub -n 1 mpirun cp2k.popt -i energy.inp -o energy.out
you@brutusX ~$ bjobs
JOBID      USER    STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
52338697   you     RUN   pub.1h     brutus1     a9042       *-o O2.out Mar 27 16:00
you@brutusX ~$ bkill 52338697
Job <52338697> is being terminated