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., VASP, CASTEP 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. During that time, I wrote my own code to perform molecular dynamics simulations using REBO potential (Brenner potential). 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 "ultimate" 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 potential 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. Even magnetic properties can be included through the spin-dependent exchange-correlation term.

I joined Institute of High Performance Computing in Singapore on 2009. My current main 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 electrons and phonons in a system simultaneously, instead of treating them in a separated way.

I'm currently participating in an inter-RI project with DSI, Singapore. This project aims to understand the physics of spin-transfer torque and design better storage devices. My interest is to derive the important parameters which determine the transition time from first-principles simulations.

I have also spent part time to study the structural stability of transition metal doped lithium batteries. Most of my results agree with experiments very well. I also find that the diffusion of lithium atoms in Li_3-xCo_xN is greatly enhanced by Co dopant. Therefore, my colleagues and I believe that we have found some important hints to improve the performance of lithium batteries.