The Center for Complex Materials from First Principles (CCM) is an extension of the Energy Frontier Research Centers CCDM, founded by the U.S. Department of Energy through a two-year award starting in August 2018.
The new EFRC CCM, led by John Perdew at Temple University in Philadelphia, develops, tests, applies, and experimentally validates improved methods of electronic structure calculation for both simple and complex materials. More accurate but still computationally efficient methods will be useful to many scientists. In particular, these methods will increase the reliability and expand the range of high-throughput computational searches for materials with desired properties. Because they will be developed from first principles, the new methods will be reliable and widely predictive. Planned tests and applications include the layered and two-dimensional materials, the cuprate high-temperature superconducting materials, water at interfaces, catalysis, and materials synthesis.