ICAMM Rennes 2016: Difference between revisions

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== Lectures ==
== Lectures ==


*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics.pdf DFT, PW, and PAW]: "VASP: The basics. DFT, plane waves, PAW, ...".
*[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_RPA.pdf RPA (GW and ACFDT)]: "VASP: Beyond DFT. The Random Phase Approximation".
*[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/tutorial1.pdf Tutorial1]: A description of the examples "Atoms and molecules" and "Simple bulk systems".
*[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/tutorial2.pdf Tutorial2]: A description of the examples "A bit of surface science".
*[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 ==
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[[graphite interlayer distance]]
[[graphite interlayer distance]]


=== A bit of surface science ===
=== A bit of surface science ===
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[[STM of graphene]]
[[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]]


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Revision as of 08:45, 3 September 2016

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".
  • NMR: "NMR calculations".

Tutorials

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

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


Contents