| Description: |
Abstract: We demonstrate several works at different levels of paradigm, from quantum mechanics to molecular dynamics. In the first part of the talk, we discuss using quantum mechanics (QM) to predict some properties of carbon nanotubes, such as bandgap and contact resistance. We also develop a force field for simulating the dynamics of graphene. Secondly we present electron force field (eFF), which treats each electron as a floating Gaussian orbital and the total electronic wavefunction as a Hartree product. Several successful examples are illustrated, including hydrogen plasma, hydrocarbon structures and Auger process.
Wei-Guang Liu is a PhD student of Prof. William A Goddard at the Material and Process Simulation Center (MSC) in Caltech. He earned his BS and MS in electrical engineering from National Taiwan University in 2003 and 2005. His research topics include using ab-initio method to study chemical reactions in different systems, such as catalysis, high-energy material and environmental chemistry. |