Quantum Transport Modeling

Send me a message at guo@physics.mcgill.ca if you have questions.


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.

Acquire NEGF-DFT software

  • From HZWTECH of Shanghai, China
  • From Nanoacademic, Canada
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