Schleife receives CAREER Award

[figure="" class="align-center" width="200"]If materials can be successfully designed through computer simulations, society will immediately benefit because that brings fundamental research close to manufacturing—new materials and technological applications could be developed much faster and much cheaper. This is particularly true for optical materials used for photovoltaic devices and energy production, display applications and entertainment industry, and novel efficient sensors for biological and medical applications.

The André Schleife research group is developing a multi-scale approach for the computational design and discovery of optical materials that bridges the simulation gap between several atoms and actual optical materials. This research project recently received funding through an NSF CAREER Award.

"We will further develop parameter-free quantum-mechanical techniques to overcome limitations that currently lead to large uncertainties for optical absorption spectra and especially for excitonic effects in polar materials," André Schleife explained. "Using these new and accurate results as input to solve Maxwell’s equations, we build a multi-scale approach that enables us to study nanostructured materials for optical applications and devices entirely from computer simulations. Input from online data repositories will be explored for discovery of novel optical materials."

Using modern computational capabilities such as NSF’s Blue Waters super computer, Schleife's team will be able to widely disseminate research results. "Highest standards of reproducibility will be fulfilled by making input and output data sets available for verification and validation and accessible by the public as well as the larger research community for yet unforeseen future use, for instance in data-mining," Schleife said.

The research project is tightly integrated with educational activities to train the next-generation workforce at the nexus of materials and computer science. Schleife will incorporate computer simulations into the undergraduate curriculum and develop computational learning modules that can be used in the classroom. He also aims to develop a new virtual-reality technique for the interactive visualization of simulation results using smartphones.  "This enables us to make our results intuitively comprehensible and interesting for a large audience, including high school and undergraduate students," he said.

André Schleife received his Ph.D. in physics in 2010 from Friedrich-Schiller-University in Jena, Germany. He worked as a postdoctoral researcher at Lawrence Livermore National Laboratory before joining the MatSE faculty as a Blue Waters Assistant Professor in 2013.[figure="" class="align-center" width="370"]

The illustration at left shows computer simulations of what TiO₂ crystals look like (background) and how doping with sulfur darkens the material (orange). It also shows the influence of excitons on the appearance of organo-metal halide materials that are used for photovoltaics (light vs. dark cubes and crystals in the center of the image).

Image credit: Emily Chen (SPIN@NCSA), Joshua Leveillee, and André Schleife; University of Illinois at Urbana-Champaign.