BESAC Grand Challenge Subcommittee Update and Status John Sarrao Los Alamos National Laboratory 12/03/14

Agenda Thurs., Dec 4 8:30Update/status 9:00Mark Johnson, Yale 9:30Craig Taatjes, Sandia 10:00John Spence, ASU 10:30Break 11:00 Discussion of write-ups with lots of discussion NoonWorking lunch 1:00Continuation of discussion 2:00Organized breakouts Grand Challenges Highlights Transformational Opportunities Tools and Implementation 3:30Break 4:00Return to breakouts to generate outbrief presentations 4:45Outbriefs from Breakout groups 5:45Definition of Overnight Homework Fri., Dec 5 8:00AM Executive Committee version of the report available for distribution 8:05Discussion of Funding Modalities—Hemminger 9:00Presentation of Executive Committee version of the report 10:30Break 11:00Assign working group tasks for Next Steps NoonSubcommittee departs Thanks to Cynthia & Jennifer for hosting

3 BESAC New Charge on Strategic Planning for BES Research From: Dr. Pat Dehmer (Acting Director of Office of Science) The new BESAC study should evaluate the breakthrough potential of current and prospective energy science frontiers based on how well the research advances the five grand science challenges. Your report will advise BES in its future development of focused, effective research strategies for sustained U.S. leadership in science innovation and energy research. I ask BESAC to consider the following questions in formulating the study plan:  What progress has been achieved in our understanding of the five BESAC Grand Science Challenges?  What impact has advancement in the five Grand Science Challenges had on addressing DOE’s energy missions? With evolving energy technology and U.S. energy landscape, what fundamental new knowledge areas are needed to further advance the energy sciences? Please consider examples where filling the knowledge gaps will have direct impacts on energy sciences.  What should the balance of funding modalities (e.g., core research, EFRCs, Hubs) be for BES to fully capitalize on the emerging opportunities?  Identify research areas that may not be sufficiently supported or represented in the US community to fully address the DOE’s missions.

“Transformational Opportunities for Energy Science” Perspective: The original grand challenges, as explicated in the 2007 report, have proven to be a superb prod for the scientific community in the U.S. and beyond. The 46 EFRCs, created by the DOE after acceptance of the grand challenge report, as well as the advances of the broader BES research community, have very effectively pursued the high bar that the five original grand challenges set. From the published results of research that was generated by the original grand challenges, we suggest new opportunities to advance our understanding and mastering of nature. These themes suggest transformational opportunities for energy science of the next decade and beyond. Alternate Titles: Frontiers of Matter and Energy: Transformative Opportunities for Humankind Issues at the Frontiers of Matter & Energy: Transformative Opportunities for Humankind Matter in Transition: Understanding the Transport & Transformation of Matter & Energy

The 2007 Grand Challenges are still compelling AND the landscape has changed as a result of our progress How Do We Control Material Processes at the Level of Electrons? How do we design and perfect atom- and energy-efficient synthesis of revolutionary new forms of matter with tailored properties? How do remarkable properties of matter emerge from complex correlations of the atomic or electronic constituents and how can we control these properties? How can we master energy and information on the nanoscale to create new technologies with capabilities rivaling those of living things? How do we characterize and control matter away - especially very far away - from equilibrium? Breakout #1 - Ratner

New Opportunities have emerged that have their foundations in the Grand Challenges Spatially and Temporally Dependent Chemistry and Materials Synthetic mastery of materials Intersection of hard and soft matter Bio-inspired matter Beyond Ideal Systems: Interface behavior and heterogeneity Understanding real matter under realistic conditions Spatio-temporal Evolution and dynamics Quantum/Classical Systems: Mesoscale Complexity Science of Heterogeneity/Defects that Limit Lifetime Performance Harnessing coherence in light and matter Coherent control over the entire electromagnetic spectrum from THz to x-ray Manipulating Matter to Elucidate New States Of Matter Coherent Phonon/Light Interactions Ultra efficient communication and quantum computing Breakout #2 - Crabtree

Efficient Synthesis for Tailored Properties Control at the Level of Electrons Correlated Systems Energy and Information On the Nanoscale Systems Away From Equilibrium Bio Inspired Matter Intersection of Hard and Soft Matter Interface behavior and Heterogeneity Harnessing Coherence in Light and Matter Spatially and Temporally Dependent Chemistry and Materials: Graham’s circle

Revolutionary and cross-cutting capability advances are transformative Ushering in a New Era in Control Science: Revolutionary Advances in Models, Mathematics, Algorithms, Data, and Computing simulation, algorithms, information extraction and data analytics Data Science Numerical Modeling, Simulation Intuitive computation Thermodynamics, Information Entropy transport and processing of information Mathematical models to solve inverse problems (Inverting the Design Arrow) Theory->Experiment/Data and Data->Theory Visualization Probing and Mapping Matter Across Multiple Scales: Making and Exploiting transformative advances in imaging capabilities Electron orbital changing in a reaction (attosecond imagining) “seeing” Better x-ray and electron sources Integration of Multi-modal Imaging of Functional Systems Imaging Science From Atomic and Electronic to Meso, Space & Time Scales Breakout #3 - Sarrao

Enabling success: The people and physical resources required Early career awards are important for fostering creativity in rising stars New generation of scientists that understand both theory/computation and experiment are necessary and are emerging PI networks for lectures, training, focused schools, integrating both students and established researchers enable synergy In times of fiscal constraint, maintaining appropriate balance between single PI and center modalities is important for maximum impact Centers could mean three different activities: team science, central infrastructure, seed funding of ideas; goals and objectives when creating centers should be understood Foundations are doing interesting things in funding modalities that provide test cases Retaining instrumentation expertise at facilities especially when not building new instruments/facilities is a challenge Facilities should support staff focused on algorithm development and analytics to foster effective data utilization Recapitalization/upgrades of facilities and mid-scale instrumentation is essential for maintaining scientific leadership and refreshing staff Breakout #3 – Sarrao; Hemminger discussion

Report Outline Executive Summary Introduction The Success Story that is the Aftermath of the Grand Challenge Report Transformational Opportunities for Energy Science: Standing on the shoulders of giants Building on our success: urgent implementation needs Conclusion Friday AM (& help from Lynn Yarris)

11 The Community has not yet fully spoken Kudos to Talia and the ANL webfolks

Breakout Assignments NameBreakout George Crabtree2, lead John Hemmingern/a Mark Ratner1, lead John Sarrao3, lead Nora Berrah1 Gordon Brown2 Don DePaolo1 Roger French2 Cynthia Friend1 Bruce Kay3 Jennifer Lewis2 Margaret Murnane2 Tijana Rajh3 Tony Rollett3 Jamie Sethian3 Bill Tumas2 Natalia Melcer1 Lynn Yarris1 Mark Johnson1 Craig Taatjes2 John Spence3

Next Steps Work hard today, tonight, and tomorrow DC Meeting – January 14 & 15, 2015 BEASC Meeting – February 26 & 27, 2015 Write, write, write…