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# Difference between revisions of "ICAMM Rennes 2019"

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== Further Examples == | == Further Examples == | ||

− | ==== | + | ==== NEB and constrained MD ==== |

[[Transition State Search of Ammonia]] | [[Transition State Search of Ammonia]] |

## Revision as of 18:05, 23 June 2019

## 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".

## Tutorials

- Atoms and Molecules
- Simple Bulk Systems
- A bit of Surface Science
- Hybrid Functionals
- Optical Properties and Dielectric Response
- The Random-Phase-Approximation: GW and ACFDT
- The Bethe-Salpeter equation
- Magnetism

## Further Examples

#### NEB and constrained MD

Transition State Search of Ammonia

#### NMR calculations

- 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".