ICAMM Rennes 2016

Lectures

• DFT, PW, and PAW: "VASP: The basics. DFT, plane waves, PAW, ...".

• Hybrid functionals: "VASP: Hybrid functionals".

• RPA (GW and ACFDT): "VASP: Beyond DFT. The Random Phase Approximation".

Tutorials

• Tutorial1: A description of the examples "Atoms and molecules" and "Simple bulk systems".
• Tutorial2: A description of the examples "A bit of surface science".

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

A bit of surface science

Ni 100 surface relaxation

Ni 100 surface DOS

Ni 100 surface bandstructure

Ni 111 surface relaxation

CO on Ni 111 surface

Ni 111 surface high precision

partial DOS of CO on Ni 111 surface

vibrational frequencies of CO on Ni 111 surface

STM of graphite

STM of graphene

Hybrid functionals

fcc Ni DOS with hybrid functional

Transition State Search of Ammonia

relaxed geometry

TS search using the NEB Method

Vibrational Analysis of the TS

TS search using the Improved Dimer Method

Magnetism on NiO

NiO GGA

NiO GGA+U

NiO HSE06

Estimation of J magnetic coupling

Including the Spin-Orbit Coupling

Determining the Magnetic Anisotropy

Constraining the local magnetic moments

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Contents