Use collections to bring together multiple datasets and their associated files in an almost unlimited number of ways.
In today's world, the modeling and simulation of complex systems span a wide range of disciplines, from biology and chemistry to engineering and beyond. Understanding these systems requires a multiscale approach that integrates knowledge from various levels of organization, from molecular interactions to macroscopic behavior. This approach is crucial for tackling challenges in diverse fields such as bioliquids, energy storage devices, and helicopter dynamics. In the realm of bioliquids, such as biomolecules and cellular components, multiscale modeling plays a pivotal role in unraveling the complexities of biological processes. From protein folding to membrane dynamics, researchers employ techniques ranging from atomistic simulations to coarse-grained models to capture the intricate interplay of molecules within cellular environments. These models not only enhance our fundamental understanding of biological systems but also have practical applications in drug design and personalized medicine. Similarly, the design and optimization of batteries demand a multiscale perspective to address issues ranging from electrode materials to system-level performance. Atomistic simulations provide insights into the behavior of ions and electrons within electrode materials, guiding the development of novel chemistries with enhanced energy storage capabilities. Meanwhile, continuum models facilitate the prediction of battery performance under various operating conditions, aiding in the design of safer and more efficient energy storage devices. In the field of helicopter dynamics, multiscale modeling enables engineers to simulate the interaction between aerodynamics, structural mechanics, and control systems. By integrating these disparate disciplines, engineers can optimize helicopter design for improved performance, maneuverability, and safety. Despite significant advancements, multiscale modeling of complex systems still faces challenges. Bridging the gap between different scales, accurately representing system dynamics, and incorporating uncertainty remain areas of active research. Furthermore, the increasing complexity of modern systems demands innovative computational techniques and interdisciplinary collaboration. In conclusion, the state of the art in multiscale modeling and simulation of complex systems encompasses a diverse range of applications, from bioliquids and batteries to helicopters. By integrating knowledge across multiple scales, researchers strive to unravel the mysteries of nature, optimize technological innovations, and address pressing societal challenges.
Video recordings and educational materials from schools at the Paul Scherrer Institute (PSI), Switzerland.
The aim of the online PWTK-2024 tutorial is to teach participants how to use the PWTK scripting environment to effectively automate their Quantum ESPRESSO calculations by employing built-in workflows or creating their own. The tutorial will cover topics ranging from basic to more advanced scripting.
The tutorial consists of one hands-on session per day. Participants will use their laptops/desktops and will be given access to an HPC supercomputer to learn how to use PWTK on HPC machines.
Participants should have at least a basic knowledge of how to use Quantum ESPRESSO. Interested participants lacking Quantum ESPRESSO know-how can attempt to follow the first part of the online QE-2021 school before the PWTK-2024 tutorial.
A rooted knowledge and understanding of the material and its properties stems from a holistic perspective. Indeed, when discussing the properties of a newly engineered material, it is common to present:
a text-based description of the sequence of actions through which such material was obtained, listing key variables as scalars.
a characterization of its structure by means of advanced microscopy (e.g., 2D images, 3D tomographies, 4D spatio-temporal analysis) and spectroscopy (e.g., adsorption spectra, NMR spectra), also with the aid of atomistic and electronic structure simulations.
a list of key performance indicators, in the form of scalar variables (e.g. the mechanical properties of an alloy or the Seebeck coefficient of a thermoelectric) or a time-series (e.g., activity of a catalyst over time, the capacity of a battery over time).
a mechanistic discussion of the relationships that link structure-to-property, often through quantities extracted from electronic structure and atomistic scale simulations.
This workshop will gave 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).
The goal of the MultiXscale EuroHPC Centre-of-Excellence is to enable the simulation of hydrodynamics at different length scales, from atomistic to continuum models, on large scale HPC resources like those provided by EuroHPC systems. It will do this via 3 scientific showcases:
Supercapacitor systems for battery applications
Biomedical applications of ultrasound
Simulation of turbulent flows for rotor aeroelastic analyses
The webinar will explore how the European Environment for Scientific Software Installations (EESSI) can accelerate scientific software installations and support multiscale research. This session will provide an introduction to EESSI, followed by in-depth discussions on how the powerful multiscale simulation codes—LAMMPS, waLBerla, and ESPResSo—are being developed via the EESSI framework.
Moderators: Matej Praprotnik (NIC), Sara Bonella (CECAM)[order][{"id":"67165af4e4b08465348653e1","name":"Welcome message and introduction to EESSI","description":"(Kenneth Hoste, Ghent University)","created":"Mon Oct 21 13:45:24 UTC 2024","thumbnail":"67165d9fe4b084653486543d","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67165c67e4b084653486540c","name":"Improving the Scalability of Energy Materials Simulations in ESPResSo","description":"(Jean-Noël Grad, University of Stuttgart)","created":"Mon Oct 21 13:51:35 UTC 2024","thumbnail":"67165e88e4b08465348654d2","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67165df9e4b08465348654a6","name":"EESSI CI/CD services for ESPResSo and pyMBE","description":"(Alan O`Cais, University of Barcelona)","created":"Mon Oct 21 13:58:17 UTC 2024","thumbnail":"67165f85e4b0846534865519","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67165e4be4b08465348654be","name":"Questions and answers","description":"","created":"Mon Oct 21 13:59:39 UTC 2024","thumbnail":"67166042e4b0846534865558","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166082e4b0846534865587","name":"Digital twin for ultrasound through OBMD plugin for LAMMPS","description":"(Tilen PotiskNational Institute of Chemistry) ","created":"Mon Oct 21 14:09:06 UTC 2024","thumbnail":"671661afe4b08465348655bf","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"6716609de4b0846534865590","name":"Performance Portability and Scalability of Codes: Kokkos and ALL","description":"(Rodrigo Bartolomeu, Jülich Supercomputing Centre)","created":"Mon Oct 21 14:09:33 UTC 2024","thumbnail":"67166408e4b0846534865638","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166270e4b0846534865600","name":"Usage of waLBerla for simulation of turbulent flows","description":"(Matteo Zanfrognini, LEONARDO)","created":"Mon Oct 21 14:17:20 UTC 2024","thumbnail":"67166657e4b08465348656d7","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166502e4b0846534865697","name":"Supporting waLBerla applications in EESSI","description":"(Alan O`Cais, University of Barcelona)","created":"Mon Oct 21 14:28:18 UTC 2024","thumbnail":"6716671ae4b0846534865743","authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"6716664de4b08465348656cb","name":"Mesoscopic simulations of full supercapacitors using pystencils in EESSI","description":"(Céline Merlet, University of Toulouse)","created":"Mon Oct 21 14:33:49 UTC 2024","thumbnail":null,"authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"},{"id":"67166647e4b08465348656c3","name":"Final questions and answers","description":"","created":"Mon Oct 21 14:33:43 UTC 2024","thumbnail":null,"authorId":"649ad15af7aa6e15fad92ed5","spaces":["6548e9f6e4b03747e0add93f"],"resource_type":"dataset"}][endorder]
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