Difference between revisions of "ICTP2020"

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=== Lectures ===
=== Lectures ===
Click on the image to open the PDF in your browser.


{| class="wikitable" style="text-align: center;
''' Monday, 27 January: Excited-state properties in Many-Body Perturbation Theory (MBPT) '''
|colspan="5"|''' Yambo'''
* [http://www.yambo-code.org/educational/Schools/ICTP2020/Yambo_general_plus_phylosophy_short.pdf Description and goals of the school: From theoretical concepts to real computation of the excited states properties of complex materials by first principle]
|-
* [http://www.yambo-code.org/educational/Schools/ICTP2020/Quantum_Mechanics_nutshell_and_Hartree-Fock.pdf Introduction to Many body perturbation theory]
|[[File:Yambo_Technical_Introduction.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Technical_Introduction.pdf]]
* [http://www.yambo-code.org/educational/Schools/ICTP2020/GW_implementations_and_approximtions.pdf Correlation and Diagrams]
|[[File:Yambo_Philosophy.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Philosophy.pdf]]
* [http://www.yambo-code.org/educational/Schools/ICTP2020/Heuristic_GW.pdf The GW method: an Heuristic approach]
|[[File:Yambo_general_intro.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_general_intro.pdf]]
|[[File:Yambo_Handbook.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Handbook.pdf]]
|[[File:Yambo_Parallel_Structure.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Parallel_Structure.pdf]]
|-
|Yambo Technical Introduction
|Yambo Philosophy
|Yambo general intro
|Yambo Handbook
|Yambo Parallel Structure
|}


{| class="wikitable" style="text-align: center;
* [http://www.yambo-code.org/educational/Schools/ICTP2020/2020_YAMBO_Baroni.pdf Introduction to Material Science]
|colspan="3"|''' Linear Response'''
|-
|[[File:Linear_Response.png|200px|link=http://www.yambo-code.org/educational/lectures/Linear_Response.pdf]]
|[[File:Real_time_approach_to_the_BSE.png|200px|link=http://www.yambo-code.org/educational/lectures/Real_time_approach_to_the_BSE.pdf]]
|-
|Linear Response
|Real time approach to the Bethe-Salpeter Equation
|}
{| class="wikitable" style="text-align: center;
|colspan="2"|''' Many Body Perturbation Theory'''
|-
|[[File:Quantum_Mechanics_nutshell_and_Hartree-Fock.png|200px|link=http://www.yambo-code.org/educational/lectures/Quantum_Mechanics_nutshell_and_Hartree-Fock.pdf]]
|[[File:Correlation_and_Diagrams.png|200px|link=http://www.yambo-code.org/educational/lectures/Correlation_and_Diagrams.pdf]]
|-
|Quantum Mechanics nutshell and Hartree-Fock
|Correlation and Diagrams
|}


{| class="wikitable" style="text-align: center;
* [http://www.yambo-code.org/educational/Schools/ICTP2020/Moras_ICTP2020.pdf Experimental lecture on photoemission spectroscopy]
|colspan="4"|''' GW'''
* [http://www.yambo-code.org/educational/Schools/ICTP2020/Linear_Response.pdf Beyond the independent particle scheme: The linear response theory]
|-
 
|[[File:GW_and_ARPES.png|200px|link=http://www.yambo-code.org/educational/lectures/GW_and_ARPES.pdf]]
''' Tuesday, 28 January: Electronic properties: from DFT to the quasi-particle equation and the GW method '''
|-
* [http://www.yambo-code.org/educational/Schools/ICTP2020/2020_GW_ARPES.pdf The Quasi Particle concept and the GW method]
|GW and ARPES
* [http://www.yambo-code.org/educational/Schools/ICTP2020/GW_implementations_and_approximtions.pdf The GW scheme: common approximations and practical implementations]
|}
* [http://www.yambo-code.org/educational/Schools/ICTP2020/2020-Yamboschool_GWautomation_precision_accuracy_vanSetten.pdf High throughput calculations: from DFT to GW]
 
''' Wednesday, 29 January. Optical properties and the electron-hole interaction '''
* [http://www.yambo-code.org/educational/Schools/ICTP2020/Real_time_approach_to_the_BSE.pdf Derivation of the Bethe-Salpeter Equation and main physical concepts]
* [http://www.yambo-code.org/educational/Schools/ICTP2020/BSE_hedin_prac.pdf The Bethe-Salpeter Equation: common approximations and practical implementations]
* [http://www.yambo-code.org/educational/Schools/ICTP2020/lecture_2D_lwirtz.pdf Many Body effects in low dimensional materials]
 
''' Thursday, 30 January. Real time approaches for linear and non-linear optical propertiers '''
* [http://www.yambo-code.org/educational/Schools/ICTP2020/RealTime_Propagation_Lecture.pdf Real-time Many-Body simulation: propagating the density matrix]
* [http://www.yambo-code.org/educational/Schools/ICTP2020/YamboSchool_Attaccalite.pdf Real-time Many-Body and Berry phase for non-linear optics]

Latest revision as of 08:45, 10 February 2020

Plan for the ICTP 2020 school tutorials

Setting up the Yambo Quantum Machine

The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.

  • VirtualBox is installed on your PC. To find it open a terminal and
>which virtualbox
/usr/bin/virtualbox
  • The Yambo Quantum Machine image (.ova file) is already in the /scratch
>cd /scratch
>/scratch$ ls
(...) YAMBO_Quantum_Mobile.ova

Now follow exactly the instructions to


Monday 27 Jan HANDS-ON 1

14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)

Tuesday 28 Jan HANDS-ON 2

14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage) Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)

16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued) Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)

  • Parallel GW: strategies for running Yambo in parallel
  • GW convergence: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)

Link to old CECAM specific cases: GW_parallel_strategies_CECAM and Pushing_convergence_in_parallel_CECAM

Wednesday 29 Jan HANDS-ON 3

14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)

16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)

Thursday 30 Jan HANDS-ON 4

14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)

15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)

Friday 31 Jan HANDS-ON 5

09:00 - 10:30 Python scripting tools for accelerated GW convergence Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)

10:30 - 11:30 Python scripting tools for BSE convergence and analysis Fulvio Paleari (CNR-ISM, Italy), Pedro Melo

Lectures

Monday, 27 January: Excited-state properties in Many-Body Perturbation Theory (MBPT)

Tuesday, 28 January: Electronic properties: from DFT to the quasi-particle equation and the GW method

Wednesday, 29 January. Optical properties and the electron-hole interaction

Thursday, 30 January. Real time approaches for linear and non-linear optical propertiers

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