ICAMM Rennes 2016: Difference between revisions
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== Lectures == | == Lectures == | ||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics1.pdf DFT, PW, and PAW]: "VASP: The basics(1). DFT, plane waves, PAW, ...". | |||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics2.pdf electronic convergence, BZ sampling]: "VASP: The basics(2). electronic convergence, BZ sampling ...". | |||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics3.pdf structure relaxation, MD]: "VASP: The basics(3). structure relaxation, phonons, MD...". | |||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Hybrids.pdf Hybrid functionals]: "VASP: Hybrid functionals". | |||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Dielectric.pdf Dielectric properties]: "VASP: Dielectric response. Perturbation theory, linear response, and finite electric fields". | |||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_RPA.pdf Beyond DFT: RPA]: "VASP: beyond DFT. The Random-Phase-Approximation". | |||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_BSE.pdf BSE]: "VASP: Beyond DFT. The Bethe-Salpeter Equation". | |||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Magnetism.pdf Magnetism]: "Magnetism: Spin-orbit coupling, magnetic exchange and anisotropy". | |||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_NMR.pdf NMR]: "NMR calculations". | |||
== Tutorials == | == Tutorials == | ||
*[http://www.vasp.at/vasp-workshop/tutorials/ | *[http://www.vasp.at/vasp-workshop/tutorials/tutorial_from_atoms_to_bulk.pdf From Atoms to Bulk systems]: A description of the examples "Atoms and molecules" and "Simple bulk systems". | ||
*[http://www.vasp.at/vasp-workshop/tutorials/ | *[http://www.vasp.at/vasp-workshop/tutorials/tutorial_surface_science.pdf Surface Science]: A description of the examples "A bit of surface science". | ||
*[http://www.vasp.at/vasp-workshop/tutorials/tutorial_ammonia_flipping.pdf Ammonia Flipping]: A description of the examples "Transition State Search methods". | |||
*[http://www.vasp.at/vasp-workshop/tutorials/tutorial_h2o_on_tio2.pdf Adsorption of H2O on TiO2]: A description of the examples "Constrained Molecular Dynamics". | |||
*[http://www.vasp.at/vasp-workshop/tutorials/tutorial_dielectrics_and_RPA.pdf Dielectric properties and RPA]: A description of the examples "Dielectric properties and RPA". | |||
== Exercises == | == Exercises == | ||
| Line 52: | Line 73: | ||
[[graphite interlayer distance]] | [[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 === | |||
[[bandgap of Si using different DFT+HF methods]] | |||
[[fcc Ni DOS with hybrid functional]] | |||
[[Si HSE bandstructure]] | |||
=== 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]] | |||
=== Adsorption of H2O on TiO2 using standard relaxation and constrained MD === | |||
[[standard relaxation]] | |||
[[constrained MD using a canonical ensemble]] | |||
[[ constrained MD using a microcanonical ensemble]] | |||
=== 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]] | |||
=== Dielectric properties and RPA === | |||
[[dielectric properties of SiC]] | |||
[[bandgap of Si in GW]] | |||
[[equilibrium volume of Si in the RPA]] | |||
[[bandstructure of SrVO3 in GW]] | |||
[[dielectric properties of Si using BSE]] | |||
[[model BSE calculation on Si]] | |||
=== NMR calculations === | |||
[[alpha-SiO2]] | |||
[[alpha-AlF3]] | |||
---- | ---- | ||
[[Category:VASP]][[Category:Workshops]] | [[Category:VASP]][[Category:Workshops]] | ||
Latest revision as of 08:26, 20 October 2023
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