 | My name is WU Gang (吴刚). I got my Ph. D. degree on Sept. 2005 in Nanjing University, China. Now I'm working in Institute of High Performance Computing, Singapore.
In my studies for the Ph. D. degree, I mainly investigated the vibrational properties and Raman spectra of the carbon nanotubes under hydrostatic pressure or applied strains by first principles and tight binding methods. At the same time, I became familiar with several ab initio programs, e.g., CASTEP, VASP etc., and have a good ability to do the ab initio numerical calculations and write some necessary computational codes. In addition, I also studied the anomalous heat transport in the one-dimensional carbon chain inserted in the carbon nanotube by classical molecular dynamics method. In my postdoctoral researches in National University of Singapore(NUS), I mainly continue to study the heat transport in nanostructure materials, especially the thermal diode and the so-called negative differential thermal resistance, using the nonequilibrium molecular dynamics simulations. And now, I'm also trying to use nonorthogonal tight-binding molecular dynamics to calculate the thermal transport in nanostructures. This gives me a chance to further understand the basic ideas of electronic structure calculations. When I was in California State University Northridge (CSUN), I performed some research about the multiscale dynamic simulations. In fact, we have figured out a general and elegant framework (HMM method) to couple the evolution in atomistic region to that in continuum regions. Hopefully, we can construct a multiscale theory in both spatial and temporal dimensions. This is the first step to the "ultimated" simulation code. During my research in CSUN, I also suggested a new gradient-corrected EAM potential. In fact, this is a general method to improve all EAM-like empirical potentials. It can also be combined with MEAM method and generate a new empirical potentail which has both high efficiency and reasonable accuracy and transferability. Hopefully, it is a new way to fill the gap between density functional theory (DFT) and empirical forcefields. Recently, I realized that the improved GCEAM might become a very ideal replacement of tight-binding method, which demands far more expansive calculations than GCEAM. Recently, I have gotten the job in Institute of High Performance Computing in Singapore. My current project is to do some researches in thermoelectricity. One possible topic is to design high zT materials by using nanotechnology, and another topic is to investigate the thermoelectric process by using more elegant and rigorous method. Nonequilibrium Green's function (NEGF) might be a suitable candidate. The difficult is that we must deal with the eletrons and phonons in a system simultaneously, instead of treating them in seperated way. |