Difference between revisions of "RASESMA 2023 Nairobi"

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[[File:2023-02-03 12-35.png|thumb|RASESMA flyer]]
[[File:2023-02-03 12-35.png|thumb|RASESMA flyer]]
== The Venue and How to reach it ==
The event will be hosted by the Technical and Applied Physics Department, school of Physics and Earth Science in lab N211 on the second floor of the N block, the first building on your left on entering through the public entrance on Workshop Road. Please follow the following navigation map [https://goo.gl/maps/YUGSyprzUkUT2w67A link] to arrive a the university. Access to the university requires registration with security at the gate, your destination will be N301, 3rd Floor, N-Block in the Physics Department, there is no access restrictions to enter the laboratory.


== Setting up Yambo, QE and the tutorials ==
== Setting up Yambo, QE and the tutorials ==
To be able to follow the school you need (i) a running version of the yambo code, and (ii) the files and databases needed to run the tutorials.
To be able to follow the school you need a running version of the yambo/QE codes, and the files and databases needed to run the tutorials.


You have several options to prepare all needed to run the tutorials.
Detailed instructions about the code(s) installation can be found [[Tutorials#Setting_up_Yambo_(and_eventually_QE)|in this dedicated page]].


=== Virtual Machine(s) ===
After installing the code you can setup the tutorial files following the instructions provided in the [[Tutorials#Tutorial_files|Tutorial files page]].
The easiest way is to access to a virtual machine which contains both (i) yambo and (ii) the tutorials.


You can do it in two alternative ways:
== Sunday 19 Feb ==
* Virtual machine via [[ICTP cloud|ICTP cloud]] ('''strongly suggested mode''', works through internet connection inside a browser)
For those who will be already in Nairobi we will have a '''get together & Yambo installation''' session at the YMCA South C starting from 18:00.
* Install the [[Yambo_Virtual_Machine|yambo virtual machine]] on your laptop / desktop (requires Oracle virtual box. Pre-download of the Virtual machine. No internet connection needed)


=== User installation  ===
If you are interested drop an E-mail at rasesma2023@tukenya.ac.ke
You can also setup the yambo code on your on laptop / desktop using different methods.
 
As far as the Yambo source is concerned you can:
* Install [[Yambo via Docker|Yambo via Docker]]
* [[download|Download]] and [[Installation|install]] yambo on your laptop / desktop (requires a linux machine).
* Install yambo on your laptop/desktop/cluster [https://github.com/nicspalla/my-repo via Spack].
 
Tutorials, instead, can be installed in two ways:
* Download the tutorial files following the [[Tutorials|instructions here]]
* Here the instruction to install [[Yambopy via conda|Yambopy via conda]]


== Monday 20 Feb ==
== Monday 20 Feb ==
{| class="wikitable"
{| class="wikitable"
|+Morning
|+Morning
Line 34: Line 24:
| 09:00 - 09:20 || Welcome & Introduction || The Organizers
| 09:00 - 09:20 || Welcome & Introduction || The Organizers
|-
|-
| 09:30 - 10:20 || General Introduction to Density Functional Theory || TBC
| 09:30 - 10:20 || [https://www.yambo-code.eu/wiki/images/1/1b/Chap5d.pdf General Introduction to Density Functional Theory] || Omololu Akin-Ojo
|-
|-
| 10:20 - 11:10 || Kohn-Sham, Exchange-Correlation functionals, approximations || TBC
| 10:20 - 11:10 || [https://www.yambo-code.eu/wiki/images/3/36/Korir_Presentation-20th-Feb-Rasesma-Nairobi.pdf Kohn-Sham, Exchange-Correlation functionals, approximations] || Korir Kipronoh
|-
|-
| 11:10 - 11:30 || Break ||  
| 11:10 - 11:30 || Break ||  
|-
|-
| 11:30 - 12:20 || DFT in practice: Plane-Waves, pseudopotentials  || TBC
| 11:30 - 12:20 || Density Functional Theory in practice: Plane-Waves, pseudopotentials  || Omololu Akin-Ojo or Korir Kipronoh
|-
|-
| 12:20 - 13:30 || Lunch ||  
| 12:20 - 13:30 || Lunch ||  
Line 50: Line 40:
! Time !! Tutorial !! Tutor(s)
! Time !! Tutorial !! Tutor(s)
|-
|-
| 13:30 - 15:00 || Introduction to Quantum-Espresso || Mike Atambo
| 13:30 - 15:00 || [https://www.yambo-code.eu/wiki/images/1/15/Qeintro.pdf Introduction To Quantum Espresso] || Mike Atambo
|-
|-
| 15:00 - 15:30 || Break ||  
| 15:00 - 15:30 || Break ||  
|-
|-
| rowspan="4"|15:30 - 17:00 || [http://www.yambo-code.org/educational/lectures/Yambo_general_intro.pdf Introduction to Yambo] || rowspan="4"| Yambo Team
| rowspan="4"|15:30 - 17:00 || [http://www.yambo-code.org/educational/lectures/Yambo_general_intro.pdf Introduction to Yambo] || rowspan="4"| Yambo Team
|-
| [http://www.yambo-code.org/educational/lectures/Yambo_Philosophy.pdf The Yambo Philosophy]
|-
|-
| [http://www.yambo-code.org/educational/lectures/Yambo_Technical_Introduction.pdf Technical Introduction to Yambo]  
| [http://www.yambo-code.org/educational/lectures/Yambo_Technical_Introduction.pdf Technical Introduction to Yambo]  
|-
| [http://www.yambo-code.org/educational/lectures/Yambo_Philosophy.pdf The Yambo Philosophy]
|-
|-
| [[Bulk material: h-BN|database generation for bulk hBN]]
| [[Bulk material: h-BN|database generation for bulk hBN]]
Line 72: Line 62:
| 09:00 - 09:50 || [https://etsf.polytechnique.fr/owncloud/index.php/s/6Tf10WonhNrny3u Introduction to Spectroscopy] || Matteo Gatti
| 09:00 - 09:50 || [https://etsf.polytechnique.fr/owncloud/index.php/s/6Tf10WonhNrny3u Introduction to Spectroscopy] || Matteo Gatti
|-
|-
| 09:50 - 10:40 || [https://media.yambo-code.eu/educational/lectures/Real_time_approach_to_the_BSE.pdf Linear Response Theory] || Andrea Marini
| 09:50 - 10:40 || [https://media.yambo-code.eu/educational/lectures/Linear_Response.pdf Linear Response Theory] || Andrea Marini
|-
|-
| 10:40 - 11:10 || Break ||  
| 10:40 - 11:10 || Break ||  
|-
|-
| 11:10 - 12:00 || TBC  || TBC
| 11:10 - 12:00 || [https://etsf.polytechnique.fr/owncloud/index.php/s/1YNa2l6URD4V8KQ Introduction to TDDFT in extended systems] || Matteo Gatti
|-
|-
| 12:00 - 13:00 || Lunch ||  
| 12:00 - 13:00 || Lunch ||  
Line 86: Line 76:
! Time !! Tutorial !! Tutor(s)
! Time !! Tutorial !! Tutor(s)
|-
|-
| rowspan="5"|13:00 - 17:00 || [[Initialization]] || rowspan="5"| Yambo Team
| rowspan="2"|13:00 - 15:00 || [[Initialization]] || rowspan="5"| Yambo Team
|-
|-
| [[Input_file_generation_and_command_line_options_5.0|Input file generation and command line options (5.0)]]
| [[Input_file_generation_and_command_line_options_5.0|Input file generation and command line options (5.0)]]
|-
|-
| Break
| 15:00 - 15:30 || Break
|-
|-
| [[Optics at the independent particle level]]
| rowspan="2"|15:30 - 17:00 || [[Optics at the independent particle level]]
|-
|-
|[[Local fields]]
|[[Local fields]]
Line 106: Line 96:
| 09:00 - 09:50 || [https://media.yambo-code.eu/educational/lectures/Quantum_Mechanics_nutshell_and_Hartree-Fock.pdf Quantum Mechanics in a nutshell] || Andrea Marini
| 09:00 - 09:50 || [https://media.yambo-code.eu/educational/lectures/Quantum_Mechanics_nutshell_and_Hartree-Fock.pdf Quantum Mechanics in a nutshell] || Andrea Marini
|-
|-
| 09:50 - 10:40 || [https://media.yambo-code.eu/educational/lectures/Correlation_and_Diagrams.pdf Correlation & Diagrams] || Andrea Marini
| 09:50 - 10:40 || [https://etsf.polytechnique.fr/owncloud/index.php/s/DhiJCsDLWLSMr0t Introduction to the GW method] || Matteo Gatti
|-
|-
| 10:40 - 11:10 || Break ||  
| 10:40 - 11:10 || Break ||  
|-
|-
| 11:10 - 12:00 || TBC  || TBC
| 11:10 - 12:00 || [[Media:GW.pdf.pdf|GW In Practice]] || Mike Atambo
|-
|-
| 12:00 - 13:00 || Lunch ||  
| 12:00 - 13:00 || Lunch ||  
Line 120: Line 110:
! Time !! Tutorial !! Tutor(s)
! Time !! Tutorial !! Tutor(s)
|-
|-
| rowspan="5"|13:00 - 17:00 || [[How to obtain the quasi-particle band structure of a bulk material: h-BN]] || rowspan="5"| Yambo Team
| rowspan="1"|13:00 - 15:00 || [[How to obtain the quasi-particle band structure of a bulk material: h-BN]] || rowspan="4"| Yambo Team
|-
|-
| Break
| 15:00 - 15:30 || Break
|-
| rowspan="2"|15:30 - 17:00 || [https://media.yambo-code.eu/educational/lectures/Yambo_Parallel_Structure.pdf Introduction to the Yambo Parallel structure]
|-
|-
| [[GW parallel strategies]]
| [[GW parallel strategies]]
|}
|}


<!--
== Thursday 23 Feb ==
 
{| class="wikitable"
|+Morning
|-
! Time !! Lecture !! Speaker
|-
| 09:00 - 09:50 || [https://media.yambo-code.eu/educational/lectures/Real_time_approach_to_the_BSE.pdf Real-Time approach to BSE] || Andrea Marini
|-
| 09:50 - 10:40 || [https://etsf.polytechnique.fr/owncloud/index.php/s/jgWi9jyM0CeytdA Introduction to the Bethe-Salpeter equation for excitons]  || Matteo Gatti
|-
| 10:40 - 11:10 || Break ||
|-
| 11:10 - 12:00 || Review of concepts and discussion  || The organizers
|-
| 12:00 - 13:00 || Lunch ||
|}
 
{| class="wikitable"
|+Afternoon
|-
! Time !! Tutorial !! Tutor(s)
|-
| rowspan="1"|13:00 - 15:30 || [[Calculating optical spectra including excitonic effects: a step-by-step guide ]] || rowspan="5"| Yambo Team
|-
| 15:00 - 15:30 || Break 
|-
| rowspan="1"|15:30 - 17:00 || [[How to choose the input parameters]]
|-
|}
 
== Friday 24 Feb ==
 
{| class="wikitable"
|+Morning
|-
! Time !! Lecture !! Speaker
|-
| rowspan="2"| 09:00 - 10:40 || [https://www.yambo-code.eu/wiki/images/7/76/Yambopy_Introduction.pdf Introduction to Yambopy (lecture)]  || rowspan="2"| Mike Atambo
|-
|  [[First steps in Yambopy| First steps in Yambopy (Hands-on)]]
|-
| 10:40 - 11:10 || Break ||
|-
| rowspan="3"|  11:10 - 12:00 ||  Review of concepts and discussion  || rowspan="3"|  The organizers
|-
| [https://media.yambo-code.eu/educational/Schools/RASESMA2023/Exercises.pdf Proposed exercises]
|-
| [https://media.yambo-code.eu/educational/Schools/RASESMA2023/Exchange_Opportunities.pdf (Some) existing exchange programs]
|-
| 12:00 - 13:00 || Lunch ||
|}
 
{| class="wikitable"
|+Afternoon
|-
! Time !! Tutorial !! Tutor(s)
|-
| 13:00 - 15:00 || Students projects discussion  || The Organizers
|-
| 15:00 - 15:30 || Break 
|-
| 15:30 - 17:00 || Students projects discussion  || The Organizers
|-
|}
 
== After the School ==
 
===Basic (and slightly advanced) studying material===
====Quantum Mechanics====
* Harmonic oscillator
* Second quantization
* Electron-Phonon
* Photons
* (...)
 
# ''Many-Particle Physics'', G.D. Mahan, Chapter 1
# ''Modern Quantum Mechanics'', J.J. Sakurai, Chapter 1-2
 
==== Math ====
* Ordinary differential equations (1st and 2nd order)
* Complex analysis
* Fourier and Laplace transformations
* Basic functional analysis
 
# ''Mathematical methods in the physical sciences'' M.L. Boas
# ''Time-Dependent Density Functional Theory: An Advanced Course'', Appendix A, Engel, Eberhard / Dreizler, Reiner M.
 
==== Theoretical Approaches ====
* Many-Body Perturbation Theory
* Density Functional Theory
* Density Functional Perturbation Theory
* Time-Dependent Density Functional Theory
 
# ''Many-Body Approach to Electronic Excitations'' F. Bechstedt
# ''Electronic excitations: density-functional versus many-body Green's-function approaches'' G. Onida et al, Rev. Mod. Phys. 74 (2002)
# ''Phonons and related crystal properties from density-functional perturbation theory'', S. Baroni et al, Rev. Mod. Phys. 73 (2001)
# ''Application of the Green's Functions Method to the Study of the Optical Properties of Semiconductors'' G. Strinati,  La Rivista del Nuovo Cimento (1978-1999) volume 11, pages1–86 (1988)
# ''Density Functional Theory: An Advanced Course'', Engel, E. / Dreizler, R. M.
#
 
==== Approximations ====
* Hartree-Fock
* Random-Phase Approximation (Linear Response)
* GW/BSE


# ''Many-Body Approach to Electronic Excitations'' F. Bechstedt
# ''Application of the Green's Functions Method to the Study of the Optical Properties of Semiconductors'' G. Strinati,  La Rivista del Nuovo Cimento (1978-1999) volume 11, pages1–86 (1988)


=== Wednesday 22 Feb ===
[https://www.dropbox.com/scl/fo/momxs5gp7bl5t954b55qy/h?dl=0&rlkey=0j1raqr2cxzlm0dne4hjquuk7 More references]


'''14:00 - 18:00: Analysis of excitonic spectra, BSE solvers and convergence''' Fulvio Paleari (CNR-NANO, Italy), Davide Sangalli (CNR-ISM, Italy),  Maurizia Palummo (Università di Roma Tor Vergata, Italy)
=== Exercises ===
The following exercises should be possible after having studied the basic concepts described described in the [[RASESMA_2023_Nairobi#Studying_ material|Studying Material]] section.


* [[BSE hBN Yambo Virtual 2021 version|How to obtain an optical spectrum]]
[[File:2023-02-24 09-39.png|thumb|center|link=https://media.yambo-code.eu/educational/Schools/RASESMA2023/Exercises.pdf|RASESMA Exercies]]


=== (Some) Exchange Programs ===
Here some Exchange programs where students and lecturers can apply. Please note that all these programs can be accessed via a selection.


-->
[[File:2023-02-24 09-45.png|thumb|center|link=https://media.yambo-code.eu/educational/Schools/RASESMA2023/Exchange_Opportunities.pdf|Exchange Opportunities]]

Latest revision as of 07:13, 24 February 2023

RASESMA flyer

The Venue and How to reach it

The event will be hosted by the Technical and Applied Physics Department, school of Physics and Earth Science in lab N211 on the second floor of the N block, the first building on your left on entering through the public entrance on Workshop Road. Please follow the following navigation map link to arrive a the university. Access to the university requires registration with security at the gate, your destination will be N301, 3rd Floor, N-Block in the Physics Department, there is no access restrictions to enter the laboratory.

Setting up Yambo, QE and the tutorials

To be able to follow the school you need a running version of the yambo/QE codes, and the files and databases needed to run the tutorials.

Detailed instructions about the code(s) installation can be found in this dedicated page.

After installing the code you can setup the tutorial files following the instructions provided in the Tutorial files page.

Sunday 19 Feb

For those who will be already in Nairobi we will have a get together & Yambo installation session at the YMCA South C starting from 18:00.

If you are interested drop an E-mail at rasesma2023@tukenya.ac.ke

Monday 20 Feb

Morning
Time Lecture Speaker
09:00 - 09:20 Welcome & Introduction The Organizers
09:30 - 10:20 General Introduction to Density Functional Theory Omololu Akin-Ojo
10:20 - 11:10 Kohn-Sham, Exchange-Correlation functionals, approximations Korir Kipronoh
11:10 - 11:30 Break
11:30 - 12:20 Density Functional Theory in practice: Plane-Waves, pseudopotentials Omololu Akin-Ojo or Korir Kipronoh
12:20 - 13:30 Lunch
Afternoon
Time Tutorial Tutor(s)
13:30 - 15:00 Introduction To Quantum Espresso Mike Atambo
15:00 - 15:30 Break
15:30 - 17:00 Introduction to Yambo Yambo Team
The Yambo Philosophy
Technical Introduction to Yambo
database generation for bulk hBN

Tuesday 21 Feb

Morning
Time Lecture Speaker
09:00 - 09:50 Introduction to Spectroscopy Matteo Gatti
09:50 - 10:40 Linear Response Theory Andrea Marini
10:40 - 11:10 Break
11:10 - 12:00 Introduction to TDDFT in extended systems Matteo Gatti
12:00 - 13:00 Lunch
Afternoon
Time Tutorial Tutor(s)
13:00 - 15:00 Initialization Yambo Team
Input file generation and command line options (5.0)
15:00 - 15:30 Break
15:30 - 17:00 Optics at the independent particle level
Local fields

Wednesday 22 Feb

Morning
Time Lecture Speaker
09:00 - 09:50 Quantum Mechanics in a nutshell Andrea Marini
09:50 - 10:40 Introduction to the GW method Matteo Gatti
10:40 - 11:10 Break
11:10 - 12:00 GW In Practice Mike Atambo
12:00 - 13:00 Lunch
Afternoon
Time Tutorial Tutor(s)
13:00 - 15:00 How to obtain the quasi-particle band structure of a bulk material: h-BN Yambo Team
15:00 - 15:30 Break
15:30 - 17:00 Introduction to the Yambo Parallel structure
GW parallel strategies

Thursday 23 Feb

Morning
Time Lecture Speaker
09:00 - 09:50 Real-Time approach to BSE Andrea Marini
09:50 - 10:40 Introduction to the Bethe-Salpeter equation for excitons Matteo Gatti
10:40 - 11:10 Break
11:10 - 12:00 Review of concepts and discussion The organizers
12:00 - 13:00 Lunch
Afternoon
Time Tutorial Tutor(s)
13:00 - 15:30 Calculating optical spectra including excitonic effects: a step-by-step guide Yambo Team
15:00 - 15:30 Break
15:30 - 17:00 How to choose the input parameters

Friday 24 Feb

Morning
Time Lecture Speaker
09:00 - 10:40 Introduction to Yambopy (lecture) Mike Atambo
First steps in Yambopy (Hands-on)
10:40 - 11:10 Break
11:10 - 12:00 Review of concepts and discussion The organizers
Proposed exercises
(Some) existing exchange programs
12:00 - 13:00 Lunch
Afternoon
Time Tutorial Tutor(s)
13:00 - 15:00 Students projects discussion The Organizers
15:00 - 15:30 Break
15:30 - 17:00 Students projects discussion The Organizers

After the School

Basic (and slightly advanced) studying material

Quantum Mechanics

  • Harmonic oscillator
  • Second quantization
  • Electron-Phonon
  • Photons
  • (...)
  1. Many-Particle Physics, G.D. Mahan, Chapter 1
  2. Modern Quantum Mechanics, J.J. Sakurai, Chapter 1-2

Math

  • Ordinary differential equations (1st and 2nd order)
  • Complex analysis
  • Fourier and Laplace transformations
  • Basic functional analysis
  1. Mathematical methods in the physical sciences M.L. Boas
  2. Time-Dependent Density Functional Theory: An Advanced Course, Appendix A, Engel, Eberhard / Dreizler, Reiner M.

Theoretical Approaches

  • Many-Body Perturbation Theory
  • Density Functional Theory
  • Density Functional Perturbation Theory
  • Time-Dependent Density Functional Theory
  1. Many-Body Approach to Electronic Excitations F. Bechstedt
  2. Electronic excitations: density-functional versus many-body Green's-function approaches G. Onida et al, Rev. Mod. Phys. 74 (2002)
  3. Phonons and related crystal properties from density-functional perturbation theory, S. Baroni et al, Rev. Mod. Phys. 73 (2001)
  4. Application of the Green's Functions Method to the Study of the Optical Properties of Semiconductors G. Strinati, La Rivista del Nuovo Cimento (1978-1999) volume 11, pages1–86 (1988)
  5. Density Functional Theory: An Advanced Course, Engel, E. / Dreizler, R. M.

Approximations

  • Hartree-Fock
  • Random-Phase Approximation (Linear Response)
  • GW/BSE
  1. Many-Body Approach to Electronic Excitations F. Bechstedt
  2. Application of the Green's Functions Method to the Study of the Optical Properties of Semiconductors G. Strinati, La Rivista del Nuovo Cimento (1978-1999) volume 11, pages1–86 (1988)

More references

Exercises

The following exercises should be possible after having studied the basic concepts described described in the Studying Material section.

RASESMA Exercies

(Some) Exchange Programs

Here some Exchange programs where students and lecturers can apply. Please note that all these programs can be accessed via a selection.

Exchange Opportunities
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