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DTSTART;TZID=Europe/Stockholm:20240311T090000
DTEND;TZID=Europe/Stockholm:20240315T130000
DTSTAMP:20260420T053009
CREATED:20231215T130625Z
LAST-MODIFIED:20240313T082925Z
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SUMMARY:Efficient materials modelling on HPC with QUANTUM ESPRESSO\, SIESTA and Yambo (Online)
DESCRIPTION:11-15 March 2024\, 09:00–13:00 CET \n\n\n\n\n\n\nRegister\n\n\n\n\n\n\nOverview\n\n\n\nThis workshop will give a broad overview of important fundamental concepts for molecular and materials modelling on HPC\, with a focus on three of the most modern codes for electronic structure calculations (QUANTUM ESPRESSO\, Yambo and SIESTA). Participants will put their new knowledge to the test on the Leonardo EuroHPC JU supercomputer (https://leonardo-supercomputer.cineca.eu/hpc-system/) with theory sections and practical demonstrations and hands-on exercises. \n\n\n\nIn recent years\, computing technologies underlying materials modelling and electronic structure calculation have evolved rapidly. High-performance computing (HPC) is transitioning from petascale to exascale\, while individual compute nodes are increasingly based on heterogeneous architectures that every year become more diversified due to different vendor choices. In this environment\, electronic structure codes also have to evolve fast in order to adapt to new hardware facilities.  \n\n\n\nNowadays\, state-of-the-art electronic structure codes based on modern density functional theory (DFT) methods allow treating realistic molecular systems with a very high accuracy. However\, due to the increased complexity of the codes\, users need some extra skills in order to fully exploit their potential.  \n\n\n\nThe applications\n\n\n\nQUANTUM ESPRESSO (https://www.quantum-espresso.org/) is one of the most popular suites of computer codes for electronic-structure calculations and materials modelling at the nanoscale\, based on density-functional theory\, plane waves\, and pseudopotentials. It is able to predict and give fundamental insights about many properties of materials\, molecular systems\, micro and nanodevices\, biological systems\, in many fields\, providing a huge amount of data for data-driven science applications. \n\n\n\nSIESTA (http://www.max-centre.eu/codes-max/siesta) is a pseudopotential-based DFT software whose strength lies in its use of atomic-like strictly-localised basis sets: the use of a “good first approximation” to the full problem decreases the number of basis functions needed to achieve a given accuracy\, and the finite support of the orbitals leads to sparsity in the Hamiltonian and overlap matrices\, thus enabling the use of reduced-scaling methods. The functionalities of SIESTA include\, amongst others\, the calculation of energies and forces\, molecular-dynamics simulations\, band structures\, densities of states\, spin-orbit couplings\, van der Waals functionals\, DFT+U for correlated systems\, real-time TDDFT\, and non-equilibrium calculations with TranSIESTA. \n\n\n\nYAMBO (http://www.yambo-code.eu/) is an open-source code implementing first-principles methods based on Green’s function (GF) theory to describe excited-state properties of realistic materials. These methods include the GW approximation\, the Bethe Salpeter equation\, nonequilibrium GF (NEGF) and TDDFT\, allowing for the prediction of accurate quasiparticle energies (e.g. ARPES band structures)\, linear and non-linear optical properties\, capturing the physics of excitons\, plasmons\, and magnons. It is also possible to calculate temperature-dependent electronic and optical properties via electron-phonon coupling and nonequilibrium and non-linear optical properties via NEGF real-time simulations (pump-probe experiments\, etc). \n\n\n\nWhat you will learn\n\n\n\nIn this workshop\, participants will learn how to launch the most common types of calculations (e.g. scf\, phonons\, quasi-particle energies\, time-dependent properties) using Quantum ESPRESSO\, Yambo and SIESTA\, how to prepare input files and how to read output files in order to extract the desired properties. \n\n\n\nYou will discuss efficient exploitation of HPC resources\, with particular emphasis on how to use the different schemes of data distribution (e.g. plane waves\, pools\, images) in combination with the different parallelization and acceleration schemes (MPI\, OpenMP\, GPU-offload) available in Quantum ESPRESSO\, SIESTA and Yambo. \n\n\n\nPrerequisites\n\n\n\nThis workshop is for researchers and engineers who already have some previous experience with materials modelling and electronic structure calculations: \n\n\n\n\nBasic familiarity with density functional theory (DFT)\, self-consistent field (SCF) calculations and plane wave basis sets is desirable as the workshop will not cover the fundamental theory of these topics.\n\n\n\nBasic familiarity with working in a Linux environment and some experience with working on an HPC system is needed to participate in the hands-on exercises.\n\n\n\n\nDisclaimer\n\n\n\nDue to EuroCC2 regulations\, we cannot except generic or private email addresses. Please use your official university or company email address. \n\n\n\nThis training is intended for users that live and work in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 here https://ec.europa.eu/info/research-and-innovation/statistics/framework-programme-facts-and-figures/horizon-2020-country-profiles_e \n\n\n\n\nRegister here!\n\n\n\n\n\n\n\n\nInstructors and helpers\n\n\n\nQUANTUM ESPRESSO \n\n\n\n\nPietro Davide Delugas (SISSA)\n\n\n\nIvan Carnimeo (SISSA)\n\n\n\nOscar Baseggio (SISSA)\n\n\n\nFabrizio Ferrari Ruffino (CNR-IOM)\n\n\n\nPaolo Giannozzi (CNR-IOM\, UniUD)\n\n\n\nIurii Timrov (Paul Scherrer Institut)\n\n\n\nLaura Bellentani (CINECA)\n\n\n\nTommaso Gorni (CINECA)\n\n\n\nAurora Ponzi (CNR-IOM)\n\n\n\n\nSIESTA \n\n\n\n\nEmilio Artacho (CIC NanoGUNE and University of Cambridge)\n\n\n\nCatalina Coll (ICN2)\n\n\n\nJosé Mª Escartín (ICN2)\n\n\n\nRoberta Farris (ICN2)\n\n\n\nErnane de Freitas (ICN2)\n\n\n\nAlberto García (ICMAB-CSIC)\n\n\n\nArnold Kole (Utrecht University)\n\n\n\nNick Papior (DTU)\n\n\n\nFederico Pedron (ICN2)\n\n\n\nMiguel Pruneda (CINN-CSIC)\n\n\n\nJosé Ángel Silva Guillén (IMDEA Nanociencia)\n\n\n\n\nYambo \n\n\n\n\nD. Varsano (CNR-NANO)\n\n\n\nA. Ferretti (CNR-NANO)\n\n\n\nD. Sangalli (CNR-ISM)\n\n\n\nA. Guandalini (Univ. of Rome\, La Sapienza)\n\n\n\nF. Paleari (CNR-NANO)\n\n\n\nM. D’Alessio (Univ. Modena and Reggio Emilia\, CNR-NANO)\n\n\n\nG. Sesti (CNR-NANO)\n\n\n\nN. Spallanzani (CNR-NANO)\n\n\n\n\nHelpers \n\n\n\n\nYonglei Wang (ENCCS/LiU)\n\n\n\nThor Wikfeldt (ENCCS/RISE)\n\n\n\nQiang Li (ENCCS/LiU)\n\n\n\nWei Li (ENCCS/LiU)\n\n\n\n\nAgenda\n\n\n\nMonday\, March 11th \n\n\n\n\n\n\n	Time (CET)Topic\n\n\n\n\n	09:00-09:15Welcome and introduction to ENCCS\n\n\n	09:15-09:30Introduction to Max-CoE and MaX flagship codes\n\n\n	09:30-10:10Overview of the QE suite of codes and main features \n\n\n	10:10-10:25Coffee break\n\n\n	10:25-13:00PWSCF for HPC and GPU\n\n\n\n\n\n\nTuesday\, March 12th \n\n\n\n\n\n\n	Time (CET)Topic\n\n\n\n\n	09:00-09:45Introduction to Density Functional Perturbation Theory\n\n\n	09:45-10:15Introduction to Time Dependent Density Functional Perturbation Theory \n\n\n	10:15-10:30Coffee break\n\n\n	10:30-13:00Phonons and time dependent properties on HPC and GPU\n\n\n\n\n\n\nWednesday\, March 13th \n\n\n\n\n\n\n	Time (CET)Topic\n\n\n\n\n	09:00-09:45SIESTA basics\n\n\n	09:45-10:30A first contact with SIESTA: inputs\, execution and outputs\n\n\n	10:30-10:45Break\n\n\n	10:45-11:30Convergence (K points\, Mesh\, Mixing)\n\n\n	11:30-12.00Basis sets\n\n\n	12:00-13:00Basis set optimization\n\n\n\n\n\n\nThursday\, March 14th \n\n\n\n\n\n\n	Time (CET)Topic\n\n\n\n\n	09:00-10:00Moving atoms: geometry optimisation and beyond\n\n\n	10:00-11:00Analysis tools\n\n\n	11:00-11:15Break\n\n\n	11:15-11:45Features available in SIESTA: spin-orbit couplings\, TranSIESTA\, and others\n\n\n	11:45-13:00Pushing the boundaries of SIESTA: accelerated and massively parallel solvers\n\n\n\n\n\n\nFriday\, March 15th \n\n\n\n\n\n\n	Time (CET)Topic\n\n\n\n\n	09:00-09:20Overview of the Yambo code and its main features and performance\n\n\n	09:20-10:00Introduction to the GW approximation \n\n\n	10:00-10:20Coffee break\n\n\n	10:20-13:00Hands-on tutorial: A guided tour through GW simulations \n(convergence\, algorithms\, parallel usage)\n\n\n\n\n\n\nENCCS Lessons\n\n\n\nThe previous similar instance of Efficient Materials Modelling can be found at our page with previous lesson materials.
URL:https://enccs.se/events/2024-03-efficient-materials-modelling-on-hpc/
LOCATION:Online
CATEGORIES:Collaboration Event,ENCCS Event
ATTACH;FMTTYPE=image/jpeg:https://media.enccs.se/2023/12/Efficient-materials-modelling.jpg
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