Testing a new density matrix computation algorithm that will enable electronic structure modeling of millions of atoms

Harley Johnson, University of Illinois at Urbana-Champaign

Usage Details

Extending the size of systems for which electronic structure can be computed atomistically has been a longstanding goal in the computational materials community, where the primary bottleneck has been the process of obtaining the density matrix. We have recently developed a general algorithm that can reliably compute the approximate density matrix of a million-atom system on a single node, which represents a significant achievement. Electronic structure calculations of unit cells containing millions of atoms will help us bridge the gap between atomistic and continuum simulations, as well as to facilitate the study of phenomena in the intermediate length scales that are studied via phenomenological models. In particular, we are interested in studying the electronic structure of radical interactions with metal and dielectric surfaces at realistic temperatures and pressures. The requested exploratory allocation of 50,000 node-hours will be used to build, test and profile our code on Blue Waters, for the particular case of radical interactions with a quartz surface.