Tutorials: Difference between revisions
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m →Electron phonon coupling: Subtitle changed |
m →Advanced tutorials Linear response and BSE: more re-organization of tutorials |
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== Advanced tutorials Linear response and BSE == | == Advanced tutorials Linear response and BSE == | ||
=== Optical properties and more in extended systems === | === Optical properties and more in extended systems === | ||
* [[SOC|Spin-orbit coupling in GaSb]] | * [[SOC|Spin-orbit coupling in GaSb]] | ||
* [[The magneto-optical Kerr effect|The magneto-optical Kerr effect in bulk iron, RPA]] | * [[The magneto-optical Kerr effect|The magneto-optical Kerr effect in bulk iron, RPA]] | ||
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* [[Bands selection in BSE and application to semi-core states]] (todo) | * [[Bands selection in BSE and application to semi-core states]] (todo) | ||
* [[Surface spectroscopy]] (to restore from older version) | * [[Surface spectroscopy]] (to restore from older version) | ||
* [[Fast convergence of dielectric constant with double grid]] | |||
=== Optical properties and more in lower dimensional systems (1D/2D) === | |||
* [[Hydrogen chain|TDDFT Failure and long range correlations]] (1D) | |||
* [[Si wire|Linear Response from a silicon wire (1D)]] (to restore from old version) | |||
* [[Si Surface|Linear Response of a silicon surface (2D)]] | * [[Si Surface|Linear Response of a silicon surface (2D)]] | ||
=== Optical properties and more in molecules === | === Optical properties and more in molecules === | ||
* [[H2|H2 molecule: Linear Response & TDDFT (0D)]] (to restore from old version) | * [[H2|H2 molecule: Linear Response & TDDFT (0D)]] (to restore from old version) | ||
* [[SiH4|SiH4: isolated molecule TDDFT & BSE (0D)]] (restored from old version, still to be finalized) | * [[SiH4|SiH4: isolated molecule TDDFT & BSE (0D)]] (restored from old version, still to be finalized) | ||
Revision as of 22:41, 3 December 2025
Basic
- First steps: a walk through from DFT to optical properties (modular tutorial)
- GW on bulk silicon
- GW on h-BN (standalone version); GW on h-BN (modular version)
- BSE in lithium-floride
- BSE tutorial on hBN
- How to analyse excitons
Advanced tutorials on GW and Quasi-particles
- Real Axis and Lifetimes
- Self-consistent GW on eigenvalues only
- GW parallel strategies v1; GW parallel strategies v2; GW convergence in parallel (modular tutorials)
- GW tutorial on HPC (external tutorial on HackMD)
- Quasi-particles and Self-energy within the Multipole Approximation (MPA)
- GW on arbitrary k point (external tutorial on www.attaccalite.com)
Advanced tutorials Linear response and BSE
Optical properties and more in extended systems
- Spin-orbit coupling in GaSb
- The magneto-optical Kerr effect in bulk iron, RPA
- The magneto-optical Kerr effect in XXX, excitonic effects (todo)
- Magnons with BSE formalism (todo)
- Bands selection in BSE and application to semi-core states (todo)
- Surface spectroscopy (to restore from older version)
- Fast convergence of dielectric constant with double grid
Optical properties and more in lower dimensional systems (1D/2D)
- TDDFT Failure and long range correlations (1D)
- Linear Response from a silicon wire (1D) (to restore from old version)
- Linear Response of a silicon surface (2D)
Optical properties and more in molecules
- H2 molecule: Linear Response & TDDFT (0D) (to restore from old version)
- SiH4: isolated molecule TDDFT & BSE (0D) (restored from old version, still to be finalized)
- Dichroism in molecules
Post Processing with ypp and YamboPy
Electron-phonon and exciton-phonon coupling
- Electron Phonon Coupling
- Optical properties at finite temperature
- Phonon-assisted luminescence by finite atomic displacements
- Exciton-phonon coupling and luminescence
- Thermal lines and special displacements with YamboPy
Real time propagation
Linear response from real time propagation
- Linear response using the density matrix (IP)
- Linear response using wave-functions and Dynamical Berry Phase (IP)
- Linear response using wave-functions in velocity gauge (IP)
- Linear response using the density matrix (TD-HSEX)
- Linear response from real time simulations (IP & TD-HSEX) (modular tutorial)
Non-linear response from real time propagation
- Real time approach to non-linear response (SHG)
- Correlation effects in the non-linear response
- SHG within the TD-HSEX level (also called TD-aGW or TD-BSE)
- Angular dependence of non-linear response
- Third Harmonic Generation (THG)
- Spin-orbit coupling and non-linear response
- Two-photon absorption
- Sum frequency generation
- Shift current
Pump and Probe experiments
- Pump and Probe: Transient Absorption from BSE with NEQ occupations
- Pump and Probe: Transient Absorption from real time propagation with pump and probe
- Pump and Probe: Time resolved ARPES from real time propagation with pump
More on real time propagation
- Real-time dynamics with external field read from file
- Parallelization for non-linear response calculations
- A fast approach to excitonic effects in linear/non-linear response
