A research team from the Department of Energy’s Oak Ridge National Laboratory, in collaboration with North Carolina State University, has developed a simulation capable of predicting how tens of thousands of electrons move in materials in real time, or natural time rather than compute time.

The project reflects a longstanding partnership between ORNL and NCSU, combining ORNL’s expertise in time-dependent quantum methods with NCSU’s advanced quantum simulation platform developed under the leadership of Professor Jerry Bernholc.

Using the Oak Ridge Leadership Computing Facility’s Frontier supercomputer, the world’s first to break the exascale barrier, the research team developed a real-time, time-dependent density functional theory, or RT-TDDFT, capability within the open-source Real-space Multigrid, or RMG, code to model systems of up to 24,000 electrons.