ICTP2020

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

• Install the Yambo Quantum Machine
• Start the Yambo Quantum Machine
• Update and install the Tutorials

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)

• First steps: walk through from DFT to RPA (standalone)

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)

• How to obtain the quasi-particle band structure of a bulk material: h-BN

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)

• Calculating optical spectra including excitonic effects: a step-by-step guide
• Obtaining a converged optical spectrum

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)

• Many-body effects in low-dimensional systems: numerical issues and remedies
• Analysis of excitonic spectra in a 2D material

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)

• Linear response from real time simulations

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)

• Real time approach to non-linear response
• Correlation effects in the non-linear response

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)

• First steps in Yambopy
• GW tutorial. Convergence and approximations (BN)

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

• Bethe-Salpeter equation tutorial. Optical absorption (BN)

Lectures

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

• Description and goals of the school: From theoretical concepts to real computation of the excited states properties of complex materials by first principle

Introduction to Many body perturbation theory Introduction to Material Science Experimental lecture on photoemission spectroscopy Beyond the independent particle scheme: The linear response theory

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

The Quasi Particle concept and the GW method The GW scheme: common approximations and practical implementations High throughput calculations: from DFT to GW

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

Derivation of the Bethe-Salpeter Equation and main physical concepts The Bethe-Salpeter Equation: common approximations and practical implementations Many Body effects in low dimensional materials

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

Real-time Many-Body simulation: propagating the density matrix Real-time Many-Body and Berry phase for non-linear optics (TL)

Friday, 31 January. Python-Scripting with yambopy

Python-scripting: automatization and post processing tools