Shengbai Zhang, Ph.D.

Kodosky Constellation Professor
Department of Physics, Applied Physics, and Astronomy
Rensselaer Polytechnic Institute


Simulating Real Materials for Our Energy Future

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.


Dr. Zhang received his Ph.D. degree in Physics from University of California at Berkeley in 1989. He has broad theoretical research background in computational materials physics ranging from the development of first-principles GW method, semiconductor surface/interface structures, growth and atomic ordering, phase transition under pressure, to metastable defects and properties of defects/impurities in semiconductors. For 17 years, he has been working on materials physics and chemistry for energy applications. These include the development of non-equilibrium doping theory for wide gap semiconductors, novel nanostructures such as icosahedral semiconductor quantum dots, hydrogen storage in organometallic materials, pH theory of solution, organic/inorganic interfaces, water splitting, and lithium batteries.

updated: 2008-09-16