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# ICAMM Rennes 2016

From Vaspwiki

## Contents

## Lectures

- DFT, PW, and PAW: "VASP: The basics(1). DFT, plane waves, PAW, ...".

- electronic convergence, BZ sampling: "VASP: The basics(2). electronic convergence, BZ sampling ...".

- structure relaxation, MD: "VASP: The basics(3). structure relaxation, phonons, MD...".

- Hybrid functionals: "VASP: Hybrid functionals".

- Dielectric properties: "VASP: Dielectric response. Perturbation theory, linear response, and finite electric fields".

- Beyond DFT: RPA: "VASP: beyond DFT. The Random-Phase-Approximation".

- BSE: "VASP: Beyond DFT. The Bethe-Salpeter Equation".

- Magnetism: "Magnetism: Spin-orbit coupling, magnetic exchange and anisotropy".

- NMR: "NMR calculations".

## Tutorials

- From Atoms to Bulk systems: A description of the examples "Atoms and molecules" and "Simple bulk systems".
- Surface Science: A description of the examples "A bit of surface science".
- Ammonia Flipping: A description of the examples "Transition State Search methods".
- Adsorption of H2O on TiO2: A description of the examples "Constrained Molecular Dynamics".
- Dielectric properties and RPA: A description of the examples "Dielectric properties and RPA".

## Exercises

### Atoms and molecules

O atom spinpolarized low symmetry

### Simple bulk systems

### A bit of surface science

partial DOS of CO on Ni 111 surface

vibrational frequencies of CO on Ni 111 surface

### Hybrid functionals

bandgap of Si using different DFT+HF methods

fcc Ni DOS with hybrid functional

### Transition State Search of Ammonia

TS search using the NEB Method

Vibrational Analysis of the TS

TS search using the Improved Dimer Method

### Adsorption of H2O on TiO2 using standard relaxation and constrained MD

constrained MD using a canonical ensemble

constrained MD using a microcanonical ensemble

### Magnetism on NiO

Estimation of J magnetic coupling

Including the Spin-Orbit Coupling

Determining the Magnetic Anisotropy

Constraining the local magnetic moments

### Dielectric properties and RPA

equilibrium volume of Si in the RPA

dielectric properties of Si using BSE