Center for Inverse Design


Alex Zunger (8/2009 - 5/2011); William Tumas (6/2011 - 7/2014)

Lead Institution:

National Renewable Energy Laboratory




To revolutionize the discovery of new materials by design with tailored properties through the development and application of a novel inverse design approach powered by theory guiding experiment with an initial focus on solar energy conversion.

Research Topics:

solar (photovoltaic), solar (fuels), photosynthesis (natural and artificial), electrodes - solar, defects, spin dynamics, materials and chemistry by design, synthesis (novel materials) 

Materials Studied:

MATERIALS: semiconductor, wide band-gap semiconductor, oxide, optoelectronic and metamaterial, transparent conductor
INTERFACES: metal/semiconductor, metal/oxide, semiconductor/semiconductor, solid/solid

Experimental and Theoretical Methods:

X-ray diffraction and scattering, X-ray spectroscopy, electron microscopy, scanning probe microscopy, surface science, density functional theory (DFT), monte carlo (MC), quantum mechanics, classical mechanics, multiscale modeling, next generation optimization methods, high-throughput screening methods, extreme scale computing

Map of institutions in EFRC   

Partner Institutions:

  • Colorado School of Mines
  • National Renewable Energy Laboratory
  • Northwestern University
  • Oregon State University
  • SLAC National Accelerator Laboratory
  • University of Colorado

BES Staff Contact:

Chris Fecko