This summer school will cover some of the most exciting new technologies that are currently transforming molecular simulations, with a focus on:
Data Mania - High-throughput Computing, Databases, and Data Mining: Are you still setting up a few calculations each day by hand to explore materials? Time to get serious about automation and big data! Materials design is being transformed by the ability to perform combinatorial computational screening. New tools for automated computation and big data management and mining are enabling data generation and materials design at an unprecedented scale. In the next few years the impact of molecular modeling will be accelerated dramatically by the integration of these tools. Researchers who wish to compete globally must learn what tools are available and how to use them successfully.
Facing the Interface: A lot of the newest and most exciting science is coming from the complex, messy, partially ordered interfaces that dominate many material properties. If you are used to modeling single crystals and your idea of complexity is a cluster of a few point defects, this world of morphologically and chemically complex interfaces may seem overwhelming. Learn about the exciting ideas and approaches that are emerging to tackle interfacial phenomena, from accelerated techniques to coarse-graining to free energy sampling methods. Become empowered to face the interface head on!
Potentially Perfect - Next Generation Potentials: Have you ever used Lennard-Jones potentials? Admit it - you have actually modeled with an 80+ year old force field. Even the Embedded Atom Method (EAM) is celebrating its 30+ year anniversary. New force fields (REAXFF, COMB, polarizable models, …), novel fitting tools (force fitting, neural networks,...), and convenient online databases are making potentials a tool with a rapidly expanding range of applicability and accuracy. Learn what can be done with these new tools and maybe you can skip those slow DFT calculations.
The school is
geared towards graduate students, postdoctoral associates, and junior
faculty and will provide participants with both introductory and
advanced lectures on a variety of topics related to the workshop focus.
In addition, there will be opportunities for participants to apply and
practice some of the methods that are discussed.
- Kickoff and MGI Overview: Izabela Szlufarska (Univ. Wisconsin), Dean Ian Robertson (Univ. Wisconsin)
- Data Mania: Anubhav Jain (LBNL), Stefano Curtarolo (Duke), Dane Morgan (Univ. Wisconsin), Susan Sinnott (Univ. Florida)
- Facing the Interface: Juan de Pablo (Univ. Chicago), Hendrik Heinz (Univ Akron), Jan Rossmeisl (Tech. Univ. of Denmark)
- Potentially Perfect: Qiang Cui (Univ. Wisconsin), Adri van Duin (Penn. State Univ.), Ivan Oleynik (Univ. S. Florida)
Start 8:00am Registration
Morning: Kickoff and MGI Overview, Data Mania
- All talks will be in Room 1106, Mechanical Engineering Building, 1513 University Ave, Madison WI, 53706. Please see a Campus Map here. The Poster Session and lunches will be in the Lobby of the Mechanical Engineering Building.
- The banquet will be at Steenbocks on Orchard (330 N. Orchard Street, Madison WI, 53715).
- The conference hotel is the Double Tree by Hilton Hotel Madison, 525 W Johnson St, Madison, WI 53703. The hotel is about 1mile (20min) walk from the conference center. It is expected that most participants will walk but bus transportation will also be available.
This workshop is a team effort from the Cyberinfrastructure for Atomistic Materials Science (CAMS), UW-MRSEC Interdisciplinary Computational Group (ICG), and the Materials Hub. Funding for these groups and the workshop is provided by the National Science Foundation.