CPM Seminar

Simulating Real Materials for Our Energy Future

Shengbai Zhang

Department of Physics, Applied Physics & Astronomy
Rensselaer Polytechnic Institute

High-performance computing and the development of first-principles methods have enabled the study of physicochemical properties of complex real materials with precision. In this talk, I will give a few recent examples where theory empowered by computer simulation has made it possible to predict new materials and/or material properties. In solar cell materials, we now understand how bistable impurity clusters in low-cost materials may exist and cause premature non-radiative recombination of photogenerated carriers. In hydrogen storage, we predicted a non-conventional chemical binding mechanism between hydrogen molecules and active metal sites. Recent experiments confirmed the existence of such binding, which may one day provide a viable solution to onboard hydrogen storage.

The rapid growth of high-performance computing not only empowers available theories, it also demands for more accurate and more powerful theories to solve more complex future problems. In this regard, I will discuss some recent developments to incorporate weak van der Waals interactions into generalized gradient approximation without much added computation efforts. I will also discuss accelerated molecular dynamics that extends the simulated physical time by orders of magnitude to unravel rare events during the simulation.