Theoretical and computational modeling of physical processes in reduced dimensional systems: how well can we understand reality?

Thursday, September 15, 2011 - 2:00pm - 3:15pm
Reiss 112
Vincent Meunier
Department of Physics, RPI

Theoretical methods have evolved to a stage where the properties of a growing amount of materials can be successfully predicted based solely on their atomic structure. As a result, when modern theoretical approaches are combined with state-of-the-art computational techniques, they can be seen as key parts of a multifunctional virtual microscope that can accurately identify the origins of the properties of a given structure. This enhanced knowledge enables a number of opportunities including the possibility of uncovering principles that can be used to systematicallyenhance desired characteristics, or to suppress unwanted ones.

In this talk, I will review a number of specific examples where we used computational modeling to shed light on some nanoscience problems, focusing on low-dimensional effects (nanoscience and surface science), and energy related applications. First I will review our work on the importance of atomistic modeling for the use ofcarbon nanostructures for energy transport and as electric energy storage media. I will demonstrate how defects can be effectively used to manipulate and tailor the electronic transport properties of nanomaterials for targeted applications. Second, I will present examples where density functional theory can successfully complement high-resolution scanning tunneling microscopy studies in a variety of situations (catalysis, self-assembly, …). For each topicpresented, I will highlight the importance of large-scale computational resources as an enabling tool for understanding intrinsic properties of modern materials. I will also show some limitations of existing approaches and howimportant method development is in the ultimate quest of understanding natural phenomena.

This is a joint physics/chemistry seminar.

Host: Amy Liu