ICAMM Rennes 2019: Difference between revisions

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*[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_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_Basics3_Bokdam.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_Hybrids.pdf Hybrid functionals]: "VASP: Hybrid functionals".
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*[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_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_RPA_Kaltak.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_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_Magnetism.pdf Magnetism]: "Magnetism: Spin-orbit coupling, magnetic exchange and anisotropy".
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_HPC.pdf Performance]: "VASP: running on HPC resources".


== Tutorials ==
== Tutorials ==
For the beginners: [[Input_and_Output_-_a_short_Intro| A short introduction to the common Input and Output files.]]


*[[Atoms_and_Molecules_-_Tutorial|Atoms and Molecules]]
*[[Atoms_and_Molecules_-_Tutorial|Atoms and Molecules]]
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*[[Magnetism_-_Tutorial|Magnetism]]
*[[Magnetism_-_Tutorial|Magnetism]]


==== Relaxation and MD ====


[[Transition State Search of Ammonia]]
== Further Examples ==
==== Nudge Elastic Band Method and (constrained) Molecular Dynamics ====
 
*[[Liquid Si - Standard MD]]
 
*[[Transition State Search of Ammonia]]
 
*[[Adsorption of H2O on TiO2]]
 
==== Magnetism in NiO ====
 
*[[NiO GGA]]
 
*[[NiO GGA+U]]
 
*[[NiO HSE06]]
 
*[[Estimation of J magnetic coupling]]
 
*[[Including the Spin-Orbit Coupling]]


[[Adsorption of H2O on TiO2]]
*[[Determining the Magnetic Anisotropy]]


=== NMR calculations ===
*[[Constraining the local magnetic moments]]


[[alpha-SiO2]]
==== NMR calculations ====


[[alpha-AlF3]]
*[[alpha-SiO2]]


*[[alpha-AlF3]]


*[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/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".


== Miscellaneous ==
== Miscellaneous ==
:[[ICAMM_Rennes_2019_HOWTO|HOWTO: running the exercises]]
:[[ICAMM_Rennes_2019_HOWTO|HOWTO: running the exercises]]

Latest revision as of 09:16, 29 June 2019

Lectures

  • Dielectric properties: "VASP: Dielectric response. Perturbation theory, linear response, and finite electric fields".
  • BSE: "VASP: Beyond DFT. The Bethe-Salpeter Equation".
  • Magnetism: "Magnetism: Spin-orbit coupling, magnetic exchange and anisotropy".

Tutorials

For the beginners: A short introduction to the common Input and Output files.


Further Examples

Nudge Elastic Band Method and (constrained) Molecular Dynamics

Magnetism in NiO

NMR calculations


Miscellaneous

HOWTO: running the exercises