Abstract

Computational science has benefited for many decades from one the greatest accelerators of research, with results and impact that run deep in scientific discovery and in technological innovation. The key challenges that it has faced are those of predictive accuracy, with simulations able to capture the quantum nature of electrons and ions; of realistic complexity, aiming to capture ever more realistic systems; and, more recently, of leveraging the wealth of algorithms and tools coming from computer science.

I’ll highlight some of the key efforts we are targeting: addressing the electronic structure of compounds with strongly localized electrons, developing mesoscopic equations and formulations that bring atomistic and quantum precision to the macroscopic scale, and delivering automated capabilities that can be externalized and then orchestrated by human and less human players.