2. Workshop Overview & Charge, Science Examples, Instrumentation R&D Bill Schlotter Feb. 11, 2015

3. Outline LCLS-II Scientific Opportunities Workshop, Feb. 2015  Workshop Charge  Workshop Format  Breakout activities  Scientific Opportunity Example  From workshops to transformational science at LCLS-II  Planning for Instruments at LCLS-II

4. LCLS-II Scientific Opportunities Workshop, Feb. 2015 Our Charge

5. Ensuring LCLS-II will be useful for our science LCLS-II Scientific Opportunities Workshop, Feb. 2015  The strength of the Scientific Opportunities we develop and refine over the next two days will guide the capabilities developed for LCLS-II  X-ray Parameters  Instrumentation  Methods  Our workshop will form the basis for a document describing the most important Scientific Opportunities at LCLS-II.  Our workshop will inform the instrumentation developed for LCLS-II

6. Workshop Charge (Identifying Science) LCLS-II Scientific Opportunities Workshop, Feb. 2015  To identify the most important science opportunities (transformational, grand challenge level) that can uniquely be addressed using capabilities of LCLS-II (high rep rate <5 keV, 1-25 keV at 120 Hz)  Near-term science consistent with LCLS-II baseline  Future science consistent with potential LCLS-II upgrades  Succinct statement of why this science is transformational  What are important outstanding questions in your field?  Why have they not been answered (what is impeding progress, why now, why LCLS-II)?  What is the potential broader impact if we can answer these questions (why are they important)? Plenary speakers will outline selected important science areas setting the stage for the breakout discussions.

7. Workshop Charge (Experiments, Parameters, Alternatives?) LCLS-II Scientific Opportunities Workshop, Feb. 2015  Map out experimental approach and key requirements for:  Beamline optics, endstation(s), detectors, lasers, sample injectors etc.  Identify key capabilities, consistent with nominal LCLS-II baseline (and upgrades – secondary)  Photon flux, pulse duration, rep rate, tuning, polarization, etc.  Compare experimental approach to current state-of-the art & assess alternative approaches  Can the experimental approach leverage existing instrumentation/expertise? What R&D is required?  Can the science be done with other existing sources? (e.g. diffraction-limited synchrotrons, table-top HHG, etc.) Breakout sessions will identify priority science opportunities linked to LCLS-II & outline experimental approaches and parameters

8. LCLS-II Scientific Opportunities Workshop, Feb. 2015 Workshop Format

9. Material Physics Workshop Format LCLS-II Scientific Opportunities Workshop, Feb. 2015 Day 1 (Monday) Morning: Introduction Plenary Speakers Afternoon: Lunch Plenary Speakers Breakout Sessions Dinner Day 2 (Tuesday) Morning: Breakout Sessions Afternoon: Lunch Breakout Sessions Breakout Closeout Depart Homework Breakouts :  All are encouraged to present ideas – template provided  Each breakout will deliver a summary at the closeout session  Scribes will take notes and collect presented materials for internal use only.

10. Breakout List LCLS-II Scientific Opportunities Workshop, Feb. 2015  Each breakout will be introduced in more detail this afternoon

11. Breakout Contribution Template LCLS-II Scientific Opportunities Workshop, Feb. 2015 Everyone is encouraged to contribute a scientific opportunity for LCLS-II Template slides provide a guide for input. It’s not to late to start!

12. Breakout Deliverables LCLS-II Scientific Opportunities Workshop, Feb. 2015 Summary slides for closeout that address the charge Written notes addressing the charge with respect to scientific impact and relevance to LCLS-II Answers to the LCLS-II parameters questions Notes from breakout discussion (scribe) Collection of slides (on a memory stick) presented at the breakout. (scribe)

13. Breakout discussion FAQ LCLS-II Scientific Opportunities Workshop, Feb. 2015 Q: LCLS-II sounds great, but it can’t answer the most important questions in my field...should I go home? A: You should stay. Focus on the key pieces where LCLS-II can provide unique insight. Q: I have this great idea, but it requires 10fs synchronization between the optical and x-ray pulses, and the spec is <20fs. A: Requirements outside of the nominal should provide a clearly justified scientific opportunity. Develop meaningful scientific advances starting with <20 fs (nominal) synchronization and working toward the target synchronization. Q: I can do my experiment at LCLS today. At LCLS-II, I would do the same thing just a 1000 time faster. Is that really unique? A: It depends, but if you need one year of LCLS-I beamtime—which you obviously can’t get—to make progress on your experiment and one shift at LCLS-II would do the same then YES that is unique.

14. Build from previous work! 2012 SLAC/LBNL 2008 BES 2009 2007 2009 2010 Document are available on the workshop website LCLS-II Scientific Opportunities Workshop, Feb. 2015

15. Scientific Opportunity An Example Scientific Opportunity An Example

16. Your Name Understanding Multi-electron Photo-Catalytic Systems Science Challenge/Opportunity Understanding natural and artificial photo-catalysts on natural time scales and under operating conditions Critically missing is a complete characterization of the electronic and atomic structure of rare/transient intermediate states responsible for key steps in catalysis (e.g. water splitting) Significance & Impact Deeper understanding of natural photo-catalysts is essential to design efficient, robust, chemically selective catalytic systems from earth-abundant elements Optimization of artificial systems requires characterization of their dynamics under operating conditions Challenges & LCLS-II Strengths Sub-nm resolution, chemical specificity, dynamics. Tunable ultrafast soft X-rays at high rep rate will enable chemically-specific characterization of rare transient intermediate states (occupied, unoccupied and collective states) via time-resolved RIXS. Two-color, tailored laser excitation, wet RIXS endstation 4-photon, 4-electron catalyst with dynamics spanning sub-psec to msec. Critical S 4 state is metastable and has eluded characterization with present methods/sources. O 2 Evolving Catalyst Mn 4 CaO 5 H+, e-H+, e- S0S0 S1S1 S2S2 S3S3 S4S4 H+, e-H+, e- H+, e-H+, e- O2O2O2O2 e-e- h h h h Workshop (Chemistry, Materials, life Sciences)Breakout Session Important “grand challenge level” scientific question LCLS-II connection Baseline and future upgrade LCLS-II Scientific Opportunities Workshop, Feb. 2015

17. Experimental Approach Techniques(s) –Dynamic electronic structure of transition-metal catalysts. Chemical specificity to transition-metal and ligand(s) –Time-resolved RIXS, two-color spectroscopy, stimulated Raman, multidimensional spectroscopy Tools –High-resolution (100 meV), high-throughput RIXS spectrometer for solution-phase samples (jets or droplets for shot-to-shot sample replacement. Suitable designs are presently available that represent a modest advance beyond current instruments. –Two-color and multidimensional spectroscopy requires independently tunable pulses from FEL (  E ~0-500 eV), and optics for manipulating them. Alternatives –Synchrotron approaches rely on largely static measurements of cry- trapped states. Not all intermediates can be cryo-trapped, and fixed samples are susceptible to damage as significant accumulated photons are required. static N K-edge RIXS map - S o (BESSY – Wernet, Huse et al.) incident energy (eV) energy loss (eV) 1 MLCT EE N-1s 3 MLCT Resonant Inelastic X-ray Scattering (RIXS, X-ray Raman) Occupied & unoccupied states Charge transfer Multi-particle excitations hν out Your Name Time resolved RIXS, two- color spectroscopy…. Specific and quantitative parameter requirements Alternatives discussion Take Credit! LCLS-II Scientific Opportunities Workshop, Feb. 2015

18. From this workshop Through instrumentation To important science at LCLS-II From this workshop Through instrumentation To important science at LCLS-II

19. Toward Science at LCLS-II … LCLS-II Scientific Opportunities Workshop, Feb. 2015  Delivering effective capabilities for science requires parallel effort  Scientific opportunities are identified through the workshop, and through ongoing activities of science working groups, and captured in a science document Science R&D and planning for LCLS-II instrumentation is ongoing at the LCLS facility, and will be guided and prioritized in large part by science opportunities and needs identified for LCLS-II R&D LCLS-II beam parameters are optimized by the LCLS-II project with guidance from scientific drivers. LCLS-II

20. Input for R&D LCLS-II Scientific Opportunities Workshop, Feb. 2015 The LCLS operating facility will guide instrumentation for LCLS-II. R&D is underway in many areas X-ray Detectors Pump Lasers Data Acquisition Sample Delivery Polarization Control Seeding LCLS-II accelerator parameters being developed and priorities Bi-weekly discussion between with LCLS & LCLS- II to inform and drive progress in these areas.

21. LCLS-II Scientific Opportunities Workshop, Feb. 2015 LCLS-II & Instrumentation

22. LCLS-II Operating Facility Layout LCLS-II Scientific Opportunities Workshop, Feb. 2015 0.25-1.3 keV (120kW) 4 GeV, 0.3 mA, 1.2MW Cu Linac NEH FEH SC Linac NEH FEH H4 H4.5 H5 H6 H2 H4 H4.5 H3 H1 H3 H5 H6 Polarization currently under evaluation Soft x-ray undulator is linear horizontal. Option for elliptical polarization control requires strong scientific support Hard x-ray undulator has option for either linear vertical or linear horizontal.

23. Soft x-ray instrumentation at LCLS-II LCLS-II Scientific Opportunities Workshop, Feb. 2015  As part of the LCLS-II project, a single soft x-ray beamline (200eV-1300eV) will be built.  The current soft x-ray beamlines in hutches 1 and 2 will be removed.  Scientific opportunities will drive additional instrumentation  Monochromatic beamline  High resolution x-ray emission spectrometers  Reaction-microscope system  Pulsed magnetic field systems  Upgraded or new end station systems

24. Instrumentation plan for LCLS-II LCLS-II Scientific Opportunities Workshop, Feb. 2015  Space for instruments at LCLS-II is constrained by the layout of the Near and Far Experiment Halls.  Significant reconfiguration and development of the NEH instruments is expected. Future Instrument Space Control Rooms

25. Hard x-ray instrumentation LCLS-II Scientific Opportunities Workshop, Feb. 2015  The hard x-ray instruments will remain in the same location for LCLS-II with ancillary upgrades necessary for LCLS-II compatibility  All four hard x-ray instruments can use the LCLS-II beam  XPP, XCS and MEC can operate at photon energies as high as 25keV at lower repetition rates because a mirror upgrade project that is currently underway.  Because of a mirror upgrade the CXI instrument will be capable of delivering focused beam at higher repetition rate.  Future detector, pump laser and DAQ upgrade options are part of the current LCLS facility development.

26. Summary  We are charged to develop important science opportunities unique to LCLS-II at the startup of LCLS-II and beyond.  Breakout group deliverables will develop into the Scientific Opportunities Document  The R&D on instrumentation at LCLS along with the development of the LCLS-II project are underway in parallel—now is the time to begin refining the instrumentation plan. LCLS-II Scientific Opportunities Workshop, Feb. 2015

27. 27 LCLS-II Talks and Templates on Website Insert Presentation Title in Slide Master http://lcls.slac.stanford.edu/ScienceFeb15

28. LCLS-II Scientific Opportunities Workshop, Feb. 2015 Questions & Discussion

29. END LCLS-II Scientific Opportunities Workshop, Feb. 2015