The first principles quantum formalism NEGF-DFT is an atomistic method,
it has been widely used to quantitatively predict nonequilibrium and
nonlinear quantum
transport properties of nanostructures, the advanced version of the software
has also been commercialized by several software firms in the world. Based
on this and other techniques, our group is currently working on problems of
molecular electronics, spintronics, semiconductor field effect devices,
solar cells, carbon nanoelectronics, nanowires, interconnects, high
frequency and transient quantum transport etc.. The basic questions we ask
are like: from atomic first principles, how to predict electric current
flowing through a molecule connected to the outside world by metallic
electrodes? how to predict spin injection from magnetic metal to
semiconductors? how to find new operational principles of nanoscale field
effect transistors? what physics is behind these principles? how to predict
the time dependent response of quantum circuits? how to understand strongly
interacting electrons and their implications to quantum transport? etc.
These are challenging problems of condensed matter and device physics. On
the technical side, we continue to move forward in our developments of first
principles methods for accurate predictions of nanoelectronic device physics
including all the important and relevant microscopic physics.