SIMEX overview This project has received funding from the European - PowerPoint PPT Presentation

SIMEX overview This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220

Convergence of science and technology 2 at optical laser and x-ray laboratories ● Photon facilities combine x-ray and optical laser sources to provide an up-to-date research infrastructure: ➔ Pump-probe techniques MAX IV ➔ Creation of extreme states of matter PETRA 3 ESRF ➔ Sample control and characterization ➔ Laser driven x-ray sources ● Ultra-short & ultra-intense pulses of x-rays and optical laser light FLASH ➔ Common technological challenges: Pulse control and characterization • SwissFEL Data acquisition • Eu. XFEL Sample/target delivery • Theory and simulations of complex experiments • ➔ New research opportunities for two (one?) scientific communities. This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220 HZDR Carsten Fortmann-Grote European XFEL Hamburg ELI

11 partner institutes from 7 countries collaborate 3 in the EU Horizon 2020 project EUCALL (2015-18) Collaboration on common methodologies and research opportunities This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220 Carsten Fortmann-Grote European XFEL Hamburg

4 7 work packages address problems and research opportunities common to x-ray and optical laser community WP 1 – Management of the EUCALL Project ● WP 2 – Dissemination and Outreach ● WP 3 – Synergy of Advanced Laser Light Sources ● WP 4 – SIMEX: Simulation of Experiments ● Start-to-end simulation platform for photon-science experiments ➔ WP 5 – UFDAC: Ultra-fast Data Acquisition ● Data processing for femtosecond and attosecond pulsed photon sources ➔ WP 6 – HIREP: High Repetition Rate Sample Delivery ● Integrated concept for decentralized sample characterization and fast sample ➔ positioning WP 7 – PUCCA: Pulse Control and Characterization ● Pulse arrival time measurement, wavefront sensor, transparent intensity monitor ➔ This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220 Carsten Fortmann-Grote European XFEL Hamburg

5 SIMEX' objective The key objective of SIMEX is to develop a simulation platform for users and facility operators to simulate experiments “from source to detector” at advanced light sources. Target/Sample Atoms, molecules, clusters Yoon et al. Scientific Reports 6 24791 (2016) Solids, surfaces Fortmann-Grote et al. NOBUGS (2016) Photon Data Analysis Liquids Structure determinatjon Fortmann-Grote et al. SPIE Proceedings (2017) Plasmas Diagnostjcs Electronic structure Spectroscopy Photon propagatjon Transport Difgractjon Lenses Relaxatjon & Scatuering Mirrors Photon Source Thermodynamics Apertures XFEL Gratjngs Synchrotron Monochromators Optjcal Laser Coherent, incoherent Pump-probe This project has received funding from the European Union’s Horizon 2020 research and innovatjon , European XFEL, 5/24/18 programme under grant agreement No 654220

SIMEX provides a software platform for 6 start-to-end photon experiment simulations Diagnostics/ Photon source Beamline optics Sample / Target Detector Analysis SIMEX provides user interfaces to advanced simulation codes allowing facility users and operators to ● simulate measurable data ● optimize setups ● veto “bad” data This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220 Carsten Fortmann-Grote European XFEL Hamburg

SIMEX provides user interfaces and data formats 7 for start-to-end photon experiment simulations Photon source Photon-Matter Interaction FEL ● Photon propagation Molecular Dynamics Synchrotron ● ● Wave Optics ● Particle-In-Cell Plasma source ● ● Ray optics ● Radiation-Hydrodynamics Optical Laser ● ● Sample trajectory Electronic structure ● Source radiation field Focus radiation field Atom positions ● Density, temperature, pressure ● Data analysis Detector Structure finding Photon scattering, ● Pixel area detector ● Dynamics emission, absorption ● Spectrometer ● Thermodynamics ● Photon-Matter interaction products Scattered photons ● Results Detector response Emitted photons ● Secondaries (e - , ions) ● Calculators: Scriptable (python) interfaces to advanced simulation codes Data interfaces using metadata standards This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220 Carsten Fortmann-Grote European XFEL Hamburg

SIMEX is developed as an opensource 8 project on github This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220 Carsten Fortmann-Grote European XFEL Hamburg

SIMEX is the nucleation point for a multiphysics, 9 multiscale, interactive virtual science lab Research Research Visualization Infrastructures Areas Neutrons Interactive 4D Electrons Optical Lasers Equation of State Energetics Ultrafast dynamics 2D/3D static plots XFELs Synchrotrons Structure Interactive Batch resolution On demand (SLURM) HPC Data handling SIMEX Disc I/O Caching HDF5 Database Scriptable user Archives interfaces simex_ Select platform exp. data Controls GUI DAQ CLI Benchmark DAn Web frontend protocolls, Algorithms standards, Simulation envs database User Interfaces Validation Frameworks This project has received funding from the European Union’s Horizon 2020 research and innovatjon , European XFEL, 5/24/18 programme under grant agreement No 654220

We exploit SIMEX simulation capabilities in 10 various scientific case studies ● Scientific exploitation of simulation capabilities is ongoing ● Coherent diffraction ➔ Pulse length dependence of data quality (SPB- SFX@XFEL.EU) ➔ Validation against virus single particle data (AMO@LCLS) ➔ Validation against C60 serial crystallography data (CXI@LCLS) ● Short-pulse laser - plasma interction, imaging & scattering @ XFEL.EU ● Dynamic compression & x-ray probing @ ESRF ● Laser-wakefield acceleration and compact x-ray sources (ELI- ALPS) This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220 Carsten Fortmann-Grote European XFEL Hamburg