CHARTERED2 - Change transfer dynamics by time dependent density functional theory
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This document summarizes the CHARTERED2 project, which used over 23 million CPU hours and EUDAT storage to study charge transfer dynamics in two-dimensional transition metal dichalcogenides using time-dependent density functional theory and non-adiabatic molecular dynamics simulations beyond the Born-Oppenheimer approximation. The project generated around 350GB of data per typical run, with 330GB from electronic structure calculations at each trajectory point, though not all that data needed to be saved.
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Sign up for our insideHPC Newsletter: http://insidehpc.com/newsletter
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1. Fusion research data is increasing exponentially as experiments grow larger, from JET producing 1PB in 30 years to ITER expected to produce 1PB per day.
2. Designing fusion reactors digitally through high-fidelity simulations and digital twins will require exabytes of data for models, meshes, and simulations, as well as petabytes of experimental data.
3. Effective use of AI, ML, and DL techniques to optimize design and operations will require significant data sharing and movement between experiments, simulations, and collaborators around the world.
4. A global high-speed network capable of moving large fusion datasets will be needed to enable digital design techniques and real-time plasma control at future reactors like
Lect_01_Intro.ppt
This document provides an overview of the EE895KR Advanced VLSI Design course taught by Professor Kaushik Roy at Purdue University. The course is targeted towards graduate students with prior VLSI design experience. It will cover real-world challenges in designing high-performance and low-power circuits. Students will complete a term-long individual project involving circuit design and simulation using CAD tools. The course topics include scaling issues, high-performance logic design, low power techniques, and process variation.
Machine Learning Platform for Catalyst Design
This project aims to develop new electrocatalyst materials for nitrate removal from water using machine learning and computational screening. The team performed calculations on over 1,000 potential compositions to identify promising catalysts with low costs. Experimental synthesis of candidates such as ZnNi and Zn3Co was attempted but it is unclear if the desired alloys were produced. The screening approach is now being applied to identify materials for selenium removal. If successful, low-cost catalysts could be developed to reduce the costs of electrocatalytic water treatment.
Smart Metrics for High Performance Material Design
The document discusses smart metrics for high-performance material design using density functional theory (DFT), classical force fields (FF), and machine learning (ML). It outlines the development of the JARVIS database and tools containing over 35,000 materials with over 1 million computed properties using various computational methods. Metrics discussed include formation energy, exfoliation energy, elastic constants, surface energy, vacancy formation energy, grain boundary energy, bandgaps, dielectric functions, and other electronic, magnetic, thermal, and mechanical properties. ML models are developed to predict these properties with mean absolute errors often better than DFT. The database aims to accelerate materials discovery and design using high-throughput computations and data-driven approaches.
Smart Metrics for High Performance Material Design
This document discusses smart metrics for high-performance material design using density functional theory (DFT), classical force fields (FF), and machine learning (ML). It provides an overview of the JARVIS database and tools containing over 35,000 materials and classical properties calculated using DFT, FF, and ML methods. Metrics discussed include formation energy, exfoliation energy, elastic constants, surface energy, vacancy energy, grain boundary energy, bandgaps, and other electronic and optical properties important for applications like solar cells. ML models are developed to predict these properties with mean absolute errors within chemical accuracy compared to DFT benchmarks.
Energy-aware Computing
This presentation discusses the infamous though old Green Computing field. It also discusses the current and future approaches to achieve more efficient solutions for it.
It was Presented on elective course "Selected Topics in advanced Embedded Systems" at university.
Quantum Technology Innovation Network: Cryogenic Electronics
This webinar was hosted in partnership with Quantum Computing & Simulation Hub, by the Quantum Technologies Innovation Network https://ktn-uk.org/quantum/.
Learn of the potential of cryo-electronics in quantum computing and other disciplines.
Cryogenic electronics is of critical importance in many fields including quantum technologies, astronomy and particle physics. This event was designed to bring scientists, engineers and industry across all relevant disciplines to advance the integration of electronics at cryogenic temperatures and combine resources to solve common challenges.
With this meeting, we hope to progress towards demonstrating the relevance and market size of cryogenic electronics. We welcome foundries and industry stakeholders in considering further engagement with this technology and present a state-of-the-art picture for all relevant stakeholders.
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Accelerators at ORNL - Application Readiness, Early Science, and Industry Impact
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From JET to ITER and Beyond – Scaling from 1PB in 30 Years to 1PB per day!
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Smart Metrics for High Performance Material Design
Smart Metrics for High Performance Material Design
Smart Metrics for High Performance Material Design
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Quantum Technology Innovation Network: Cryogenic Electronics
More from EUDAT
EUDAT_Brochure_Generica_Jan_UPDATED(5).pdf
With a network of more than 20 European research
organisations, data and computing centres in 14 countries,
the EUDAT Collaborative Data Infrastructure (CDI) is one of
the largest infrastructures of integrated data services and
resources supporting research in Europe.
EUDAT Booklet Mar22 (2).pdf
The EUDAT Collaborative Data Infrastructure (CDI) provides a suite of integrated data services and resources to support research across Europe. It is sustained by over 20 European research organizations and data centers. The CDI includes services like B2SHARE for publishing and sharing research data, B2FIND for discovering data, B2DROP for syncing and exchanging data, B2SAFE for replicating data safely across administrative domains, and more. These services help researchers and communities manage the entire research data lifecycle in a FAIR and trusted manner.
EUDAT_Brochure_Generica_Jan_UPDATED (1).pdf
The EUDAT Collaborative Data Infrastructure (CDI) is a growing European research data infrastructure that supports the full lifecycle of research data across borders and disciplines. It provides integrated data services through a collaboration between service providers and research communities. The CDI assists researchers with training and consultancy on research data management and helps build the backbone of the European Open Science Cloud.
EUDAT Brochure - B2HANDLE.pdf
B2HANDLE is a distributed service that maintains globally unique persistent identifiers (PIDs) to reliably identify and cite research data objects throughout their lifecycle. It is based on the Handle System and provides a Python library for minting, storing, managing, and resolving PIDs. In the EUDAT ecosystem, services like B2SAFE and B2SHARE use B2HANDLE to create and manage PIDs for hosted data objects, while B2FIND and B2STAGE use PIDs to retrieve and refer to objects.
EUDAT Brochure - B2SHARE.pdf
B2SHARE is a service that allows researchers to store, publish, and share research data in a findable, accessible, interoperable, and reusable (FAIR) manner. It supports metadata descriptions, assigns persistent identifiers like DOIs and Handles, allows versioning and community domains with custom metadata and access rules. Data is stored securely in data centers in Finland and replicas may be made at other trusted centers to ensure long-term preservation.
EUDAT Brochure - B2SAFE.pdf
B2SAFE is a robust service that allows repositories to implement data management policies across administrative domains in a trustworthy manner. It offers an abstraction layer for large-scale heterogeneous storage, protects against data loss, allows optimized access, and enables compute-intensive analysis. B2SAFE is designed to execute auditable policy rules and use persistent identifiers to increase trust in data reuse by ensuring ownership rights and replicating data across sites for safekeeping.
EUDAT Brochure - B2FIND(1).pdf
B2FIND is an interdisciplinary discovery portal that allows users to search for and find research data collections from various sources using faceted search options. It harvests and indexes metadata from EUDAT data centers, community repositories, and other sources using various protocols, and provides a unified search interface across data from different scientific domains and metadata standards. Search results can be filtered by location, time period, and other textual facets. Data providers can make their research data collections discoverable on B2FIND by defining mappings between their metadata and the B2FIND schema.
EUDAT Brochure - B2ACCESS.pdf
B2ACCESS is a federated authentication and authorization proxy that allows users to log in using credentials from their home institutions or social media accounts to access services in a secure way. It supports standards like SAML, OAuth, and OIDC for service integration and allows single sign-on access for users. B2ACCESS works by authenticating users through external identity providers like university login systems and then authorizes them for access to EUDAT services based on their group memberships.
Rob Carrillo - Writing effective service documentation for EUDAT services
Rob Carrillo's presentation at the webinar: Service documentation & tutorials: rolling out the red carpet for end users
Ariyo - EUDAT CDI B2 services documentation
This document discusses writing effective service documentation for the EUDAT B2 suite of services. It provides an overview of the EUDAT B2 services and research data lifecycle context. It describes the approach to documentation writing, including identifying the end users and leveraging documentation from core technologies. The format and locations of documentation for services like B2ACCESS, B2DROP, B2FIND, B2HANDLE, B2SAFE, and B2SHARE are outlined, including code repositories, descriptions, usage guides, and training materials.
Introduction to eudat and its services
Are you a researcher, citizen scientist, institution or community looking for data storage and value-added services? Do you want access to tools to make your research data more FAIR (findable, accessible, interoperable, and reusable)? Interested in seeing how the future European Open Science Cloud could support research data and practically foster cross-border, cross-disciplinary collaboration? Then this webinar is for you!
Using B2NOTE: The U.Porto Pilot
This document summarizes a pilot project using B2NOTE to semantically annotate research data stored in EUDAT B2SHARE. The project was conducted by researchers at the University of Porto. B2NOTE allows researchers to directly annotate datasets in B2SHARE using lightweight ontologies. The annotations are stored along with the datasets. This helps promote semantic annotation of research data by those who create it.
OpenAIRE Advance - Kick off last week
The document discusses plans for a task force on research data management (RDM) as part of the OpenAIRE Advance project. The RDM task force will work to establish working groups to examine different elements of the digital research lifecycle. It will gather examples of good RDM practices and standards. The task force will also scope current and future needs of National Open Access Desks to support RDM. The goal is to increase knowledge of RDM among project partners and support open data and FAIR data activities. A separate section discusses plans for open science training through a helpdesk. The helpdesk will provide practical guidance on open science principles and develop training materials and case studies in collaboration with other projects and infrastructures.
European Open Science Cloud - Skills workshop
This document outlines the agenda for a workshop on skills for the European Open Science Cloud (EOSC). The workshop will discuss the skills needed to use EOSC services, existing skills frameworks and training provisions from related projects like EOSCpilot, skills mapping between competencies and cloud capabilities, and applying FAIR principles to training resources. Participants will provide input through live polling and breakout groups. The goal is to validate existing work on skills and identify remaining questions, and discuss how EOSC can help close skills gaps for research institutions, libraries and infrastructures.
Linking service capabilities to data stweardship competences for professional...
This document discusses the development of a skills framework for the European Open Science Cloud (EOSC) project. It outlines the goals of defining a data stewardship competency framework, analyzing current skills gaps, and making recommendations for training services in EOSC. The document discusses how stewardship ensures data and research objects are managed according to FAIR principles. It also summarizes the analysis of the current complex landscape of skills training providers and the skills gaps identified by EOSC demonstrators and other stakeholders. Next steps include additional workshops to gather feedback on missing competencies and how EOSC can enhance training.
FAIRness of training materials
This document discusses applying FAIR data principles to training materials and events to make them more findable, accessible, interoperable, and reusable. It suggests repositories use DOIs and versioning to make materials findable, use standard metadata and formats to make them accessible and interoperable, and provide rich descriptions and licenses to make them reusable. It also poses questions about how EOSC can support training providers and ensure a comprehensive catalogue of high quality training resources.
Training by EOSC-hub - Integrating and Managing services for the European Ope...
EOSC-hub receives funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 777536. EOSC-hub will create a federated integration and management system for the European Open Science Cloud to provide services for data, applications and tools, baseline services, a marketplace, AAI, accounting, monitoring and more according to principles of engagement, security regulations, standards, and terms of use. EOSC-hub involves 20 European infrastructures and over 100 partners working to implement the Federated Service Management training and provide domain-specific and generic training services.
Draft Governance Framework for the EOSC
The document proposes a draft governance framework for the European Open Science Cloud (EOSC) consisting of three layers:
1) A Steering layer representing users and providers to determine requirements, policies, and evaluate EOSC effectiveness.
2) A Strategic layer representing funders and decision makers to set the strategic vision, objectives, and performance metrics.
3) An Executive layer ensuring EOSC meets objectives by channeling funding as needed.
The framework is intended to be flexible, leveraging existing structures, and applying the European Interoperability Framework to coordinate different stakeholders across borders. Feedback is sought on the proposed model and decision flow between layers.
Building Interoperable AAI for Researchers
The document discusses the AARC project, which aims to improve federated identity management (FIM) for researchers across Europe. The project works to address eScience requirements and offer support for global policies around FIM. It has developed a blueprint architecture and set of building blocks to enable authentication and authorization across research collaborations and infrastructures. The AARC project also focuses on engagement with research communities and infrastructure providers to promote adoption of harmonized solutions. It has established several working groups and frameworks to facilitate collaboration and address security, assurance, and policy aspects of integrated identity and access management.
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👉 Check out our full 'Africa Series - Automation Student Developers (EN)' page to register for the full program:
https://bit.ly/Automation_Student_Kickstart
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CHARTERED2 - Change transfer dynamics by time dependent density functional theory
- 1. CHARTERED2 Charge transfer dynamics by time dependent density functional theory EUDAT FINAL CONFERENCE PORTO, JANUARY 2018
- 2. CHARTERED2 •PI: Dr. Biplab Sanyal (Uppsala University, Sweden) • Host site: PDC, KTH (Sweden) • Exec site: IT4I (Czech Republic) • EUDAT site: PDC, KTH (Sweden)
- 3. Allocation • CPU hours (PRACE): 23.100.000 + 6.720.000 + 84.000 core hours on Salomon (VSB-TUO, Czech Republic) •Storage: EUDAT – service used : B2STAGE
- 4. Project description •CHARge TransfER dynamics by time dependEnt Density functional theory •Field: Computational Materials Science •Objective: electron and hole dynamics using non-adiabatic molecular dynamics going beyond Born-Oppenheimer approximation • Studied systems: Two-dimensional transition metal dichalcogenides and the effect of defects in charge dynamics •Codes: Quantum Espresso and PyXAID
- 6. Runtime generation Typical run • Around 350 GB • Around 330 GB is for the self consistent electronic structure calculations for each point in the trajectories generated by adiabatic molecular dynamics simulations. • No need to save so much of data