A molecular approach to understanding complex systems: computational statistical mechanics using state-of-the-art algorithms on terascale computational platforms

Abstract

We present our recent progress toward a molecular picture of reactions in complex fluids and at interfaces. In particular, we highlight the important statistical mechanical methodology as well as the electronic structure methods and algorithms that are used to tackle important unresolved questions in the chemical sciences. Moreover, we demonstrate that using the simulation protocol outlined, in conjunction with current and next generation computer hardware, a quantitative understanding of complex chemical problems in the condensed phase is within reach.