PaNOSC Summer School

12 Sept 2022, 09:00 → 16 Sept 2022, 16:30 Europe/Prague

Szeged (HU)

PaNOSC Summer School

Material Science at European Large-Scale Infrastructures using Open and FAIR Data

Data is at the centre of using large-scale scientific research infrastructures. 

PhD Students and Postdoc researchers that want to increase their knowledge about the latest data-driven tools and methods to leverage large-scale scientific research infrastructures are invited to join the PaNOSC Summer School on “Material Science at European Large-Scale Infrastructures using Open and FAIR Data”, to be held from 12 to 16 September 2022, at ELI-ALPS in Szeged, Hungary. 

REGISTER HERE

The Summer School will introduce the modern data tools necessary to do science at large-scale research infrastructures. The core focus will be on a scientific case of Energy Materials – investigated with X-ray, Neutron & Laser techniques with the emphasis on the complementarity of the various techniques presented. 

Participants will also be introduced to the PaNOSC project and the work carried out to develop FAIR data tools and services for the users of photon and neutron facilities, as well as to the EOSC and the PaN community trends in the domain of FAIR data. 

Moreover, the Jupyter and Python environments and tools for data visualisation, analysis and experiments' simulation will be showcased. Other topics will span the common data search API, standard file formats (NeXus, HDF5), and hints and tips for proposal writing and data management. 

Overall, the school will provide students with the knowledge of the data life-cycle and experience with writing proposals to access photon and neutron research infrastructure for beam time.

The school will take place at the premises of ELI-ALPS in Szeged, Hungary, and in addition to the scientific programme there will be the opportunity to network with fellow data-focused researchers in a social programme.

Registration closes: 6th August

Participation in the school is free of charge. 

Secure your seat. Places are limited!

REGISTER HERE

The Summer School is organised in the framework of the PaNOSC project, by ESS and ELI ERIC.

The PaNOSC project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No. 823852. The project provides scientific data management tools, policies and services for enabling FAIR and Open Science in six PaN research facilities: ESRF, ILL, European XFEL, ELI, ESS and CERIC-ERIC, in collaboration with the e-infrastructures EGI and GÉANT.

Monday, 12 September

09:00 → 09:15 Welcome

Convener: Katalin Varju (Science Director ELI-ALPS)

09:15 → 09:55 Introduction and FAIR principles

09:15 Introdcution

What is PaNOSC and EOSC? Community trends

Speaker: Andy Gotz (ESRF)

09:35 FAIR principles and tools for fair data sharing

Speaker: Andy Gotz (ESRF)

09:55 → 10:55 Jupyter & Python

09:55 Jupyter and Python

Speaker: Andrew McCluskey (ESS)

10:55 → 11:15 Coffee

11:15 → 12:15 Jupyter & Python

11:15 Jupyter and Python

Speaker: Mads Bertelsen (ESS)

The presentation is available on the Jupyter Lab. You can download the notebook from there.

12:15 → 13:15 Lunch

13:15 → 13:55 Proposal writing and Data Management

Convener: Teodor Ivanoaica (ELI ERIC)

ELI-PaNOSC School Fair Proposal Management and FAIR Data Management.pdf

13:55 → 14:40 Proposal writing and Data management

Convener: Fredrik Bolmsten (ESS)

panosc_summer [Auto-saved].pptx

14:40 → 15:00 Coffee

15:00 → 15:30 Practical info

Tuesday, 13 September

09:00 → 15:50 Laser

We begin with an introduction to state-of-the-art experiments that demonstrate interesting light-matter interactions, and applications of lasers in materials science. We particularly focus on how to probe the structure and dynamics of a material, and how ultrafast science enables the observation of multi-electron dynamics in atoms, molecules and solids. One exciting advancement in this field is high-harmonic generation (HHG) spectroscopy, a powerful tool to explore the interaction between molecules/materials and strong laser field, aiming to constitute an all-optical method to characterize materials. We will understand these processes in detail, and perform interesting hands-on simulations to find how HHG spectra can be calculated for small molecules. Results from students’ simulations will be shared FAIRly and the students will receive feedback on their approaches. Finally we learn to identify important parameters through convergence tests etc. Later-on we will have a lab-tour inside ELI-ALPS, to physically visit the laser facilities where such advanced experiments are actually performed, and learn ‘how’.

Convener: Mousumi Upadhyay Kahaly (ELI Alps)

09:00 Introduction to light-matter interaction and ultrafast science: primary and secondary sources to probe materials

Speaker: Subhendu Kahaly (ELI-ALPS)

10:00 General approach on Data processing and management @ ALPS

Speaker: Lajos Schrettner (ELI-ALPS)

Data_Processing_and_Management_ELI-ALPS_20220913.pdf

10:30 Coffee

10:50 Data processing: a concrete example from NanoESCA endstation @ ELI-ALPS

Speaker: Csaba Vass (ELI-ALPS)

VassCs-NanoESCA-PaNOSC_06.pdf

11:10 PaNOSC tools for FAIR data handling @ELI

Speaker: Balázs Bagó (ELI-ALPS)

PaNOSC_tools_for_FAIR_data_handling_ELI-ALPS_20220913.pdf

11:30 Relevant simulations to probe structure and dynamics in Materials Science

Speaker: Mousumi Upadhyay Kahaly (ELI-ALPS)

12:20 Lunch

13:20 High harmonic generation: HHG on-computer experiments

Speaker: Kalyani Chordiya (ELI-ALPS)

PaNOSC_SS_2022.pdf

13:40 Preparation for hands-on sessions

Speaker: Gergely Nagy (ELI-ALPS)

14:00 Hands-on session

15:00 FAIR Feedback, In nutsheel-what-we-take-home.

15:30 Coffee

16:00 → 17:30 ELI ALPS tour

Wednesday, 14 September

10:00 → 16:30 Neutrons

The neutron session will focus on investigations of data from quasi-elastic neutron scattering (QENS) measurements on lithium conducting materials.

After an introduction to QENS, the students will conduct a literature survey to gain an understanding of the range of diffusion coefficients found in lithium conducting materials, before simulating a range of QENS datasets. These datasets will be shared FAIRly and the students will receive feedback on their efforts from colleagues. Then the students will obtain real QENS data and a corresponding atomistic simulation data set, they will determine the diffusion coefficient from both and compare these values. Finally, they will consider the cause of any differences observed.

Convener: Andrew McCluskey (ESS)

10:00 Introduction to QENS for battery materials and QENS analysis

Speaker: Andrew McCluskey (ESS)

panosc.pdf

11:00 Coffee Break

11:15 Literature Survey of Lithium Diffusion

Speaker: Andrew McCluskey (ESS)

13:00 Lunch

14:00 Feedback on FAIR data

Speaker: Andrew McCluskey (ESS)

15:00 Coffee Break

15:15 Analysis of real QENS data

Speaker: Andrew McCluskey (ESS)

Thursday, 15 September

10:00 → 16:30 X-ray

The day dedicated to X-rays will start with an introduction to synchrotron radiation and associated techniques, followed by a presentation on how X-ray spectroscopy is used to investigate the structural parameters and electronic properties of materials. We will introduce the spectroscopic techniques commonly used at the synchrotron light sources, such as X-ray absorption (XAS, HERFD, EXAFS), X-ray emission (XES), and resonant inelastic X-ray scattering (RIXS). In the last presentation of the morning session, we will showcase the available software tools for data analysis and computation.

The afternoon session will be hands-on. We will start by showing how experimental data can be accessed using the ESRF's data portal and how it can be processed using the Jupyter notebook. To help interpret the experimental spectra, the students will run calculations with selected theoretical methods.

Convener: Marius Retegan (ESRF)

10:00 An Introduction to Synchrotron Radiation

Speaker: Pieter Glatzel

11:00 Coffee

11:15 Fundamentals of X-ray Spectroscopy and Applications to Energy Materials

Speaker: Pieter Glatzel

12:15 Overview of Data Analysis Tools and Computational Software

Speaker: Marius Retegan (ESRF)

overview_of_data_analysis.pdf

13:00 Lunch

14:00 Reduction and Analysis of Experimental Data

Speaker: Marius Retegan (ESRF)

15:00 Coffee

15:15 Theoretical Calculations and Interpretation of X-ray Spectra

Speaker: Marius Retegan (ESRF)

Friday, 16 September

09:00 → 16:30 Proposal writing

During the final day, the students are expected to work in groups on their own experimental proposal. Working on the proposals will require a synthesis of knowledge gained during the previous days and will allow for some creativity, as the experiment will have to use a combination of several techniques and address a scientifically relevant question. After that, a short internal feedback session will follow, where help will be provided by the available tutors. Finally, a committee will assess the proposals in a simulated selection and feedback procedure. Groups will alsopresent their work in a short pitch session.

Convener: Aljosa Hafner

09:00 Proposal writing summary and objectives

09:45 Proposal writing I - Topic and techniques selection

10:10 Coffee

10:30 Proposal writing II - Content

13:00 Lunch

14:00 Internal proposal review and feedback

14:45 Coffee

15:00 External review and pitch preparation

16:00 Presentation pitching