ICAMM Rennes 2016

Exercises

HOWTO: running the exercises

Atoms and molecules

O atom

O atom spinpolarized

O atom spinpolarized low symmetry

O dimer

CO

CO vibration

CO partial DOS

H2O

H2O vibration

H2O molecular dynamics

Simple bulk systems

fcc Si

fcc Si DOS

fcc Si bandstructure

cd Si

cd Si volume relaxation

cd Si relaxation

fcc Ni

graphite TS binding energy

graphite MBD binding energy

graphite interlayer distance

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