In nanoelectronics, we develop theoretical formalisms and associated computational tools to calculate quantum transport properties. In particular, we were the first to have successfully developed the first principles nonequilibrium quantum transport formalism where a density functional type self-consistent field theory (DFT) is carried out within the Keldysh nonequilibrium Green's function formalism (NEGF). Here is the original paper of NEGF-DFT. You can find more about the quantum transport research we are doing by clicking the following link.
In materials physics, a very exciting, extremely efficient and powerful new technique we have developed is the real space electronic structure method called RESCU based on Kohn-Sham DFT. So far we have applied RESCU to solve problems having over ten thousand atoms using only small computer clusters. This progress allows us to investigate realistic materials physics problems that could not be done before. The technical paper of RESCU can be found here. You can find more about our materials research by clicking the following link.
