CPM Seminar

First-Principles Modeling of Atomically Controlled Nanostructures

Vincent Meunier

Department of Physics, Applied Physics and Astronomy
Rensselaer Polytechnic Institut

Over the last few decades, the effort to turn molecular and atomic building blocks into functional materials has energized scientists and engineers to eventually lead to the fields of nano science and nano technology.

With the emergence of nanotechnology, scientific scrutiny must now shift again, tracing these nano-level discoveries back up to a larger scale, where materials with predictive functionality can be assembled atom by atom. Manipulations at the sub-nanometer scale are extremely promising, making it possible to express the intricacies of quantum physics at the device level. These manipulations are also extremely challenging, requiring technical mastery at many different levels.

In this talk, I will present examples selected from my recent research devoted to the quest to optimize properties at the nanoscale for macroscopic applications in areas such as energy harvesting, storage, water purification, and nanomaterials design. The use of large-scale supercomputing will be highlighted, showing how current capabilities are quickly closing the gap between realistic length and time scales with those amenable to state-of-the-art modeling.