This workshop has now completed. Please find digital recordings and slide decks from the presentations on the Program page.

TTMS Conference Attendees

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.

We encourage anyone interested in attending the workshop to apply but there are a limited number of slots available.  All applications (both registration and abstract, if presenting) are due by March 1, 2014 to ensure consideration.  Lodging and some travel support is available for a limited number of participants.  If you need support please indicate this during your registration and more details will be provided for accepted participants.

Confirmed Speakers and Preliminary Program

  • 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)
        Mon 5/19/14
        Start 8:00am Registration
            Morning:  Kickoff and MGI Overview, Data Mania
            Afternoon:   Data Mania
        Tues 5/20/14
            Morning:  Data Mania, Facing the Interface
            Afternoon:  Facing the Interface
            Poster Session
        Wed. 5/21/14
            Morning:  Facing the Interface
            Afternoon:  Facing the Interface
        Thurs. 5/22/14
            Morning:  Potentially Perfect
            Afternoon:  Potentially Perfect
            End: 5pm



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.


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