Workshop I: Optimization and Optimal Control for Complex Energy and Property Landscapes

October 2 - 6, 2017



Computational materials design requires simultaneous optimization with respect to a variety of target functions including energy and electronic properties in a vast configuration space of structure and composition. This workshop will focus on the mathematical foundations and efficient implementations of optimization methods, such as methods based on stochastic sampling like random searches, genetic algorithms, and particle swarm algorithms, and methods that overcome low-energy barrier to explore surrounding local minima like basin hopping, simulated annealing, and replica exchange. Specific methods for energy barriers and their use in dynamics are the topics of Workshop II.

These optimization methods will be applied to structure prediction and property-based design of diverse materials for energy conversion, electronic, magnetic, and optical materials, catalysts, and pharmaceuticals. The systems that will be discussed include atomic clusters, inorganic and organic crystals, biomaterials, interfaces, and functional nano-structures.

Some of the challenges we wish to address are:

  • Formulating effective multi-objective optimization strategies for dealing with conflicting demands, such as low energy vs. desired electronic properties
  • Finding efficient descriptors and surrogate models that reliably correlate with complex quantum mechanical collective behavior. Workshop III specifically focuses on the development of surrogate models and their effective use in optimization, sampling, and dynamics.
  • Effective strategies for combining optimization methods with high-throughput screening and materials informatics
  • Simulating the functionality of promising candidate materials under operating conditions
  • Streamlining the interpretation of experiments by feeding, e.g., measured spectra or scattering pattern directly into the target function of an optimization engine


In this workshop, we will bring together experts on different optimization and stochastic optimal control methods and different types of materials applications from the fields of materials science, physics, chemistry, computer science, and applied mathematics.

This workshop will include a poster session; a request for posters will be sent to registered participants in advance of the workshop.

Organizing Committee

Richard Hennig (University of Florida)
Noa Marom, Co-chair (Carnegie-Mellon University)
Christof Schuette, Co-chair (Freie Universität Berlin)
Stephen Wright (University of Wisconsin-Madison)