Nonequilibrium kinetics and dynamics
THE KUBIS GROUP @ PURDUE UNIVERSITY
Developing, implementing and expanding the nonequilibrium Green's function method to all sorts of nonequilibrium systems
Recent research highlights
Quantum chemistry in liquids
New transistor concepts
Until 2020, all atomistic material models assume periodic atom distributions. Our new method, ROBIN, allows modeling nonidealized situations. First results show dramatic differences in the material properties.
The downscaling of nanotransistors requires overcoming fundamental limits of traditional field effect transistor designs.
One example is the cascade field effect transistor that combines quantum cascade laser switching effects with field effect transistors.
Quantum models of molecules in solutions typically assume only a small amount of solvent information.
We show the explicit inclusion of 1000s of solvent molecules is critical to accurately predict chemical reactions - in particular in microdroplets.
UNLOCKING THE POWER OF QUANTUM TRANSPORT METHODS
HIGH PERFORMANCE COMPUTING
Nonequilibrium Green's function calculations create immense numerical load. Its implementation has to scale to the size of world-largest supercomputers.
LOW RANK APPROXIMATIONS IN QUANTUM TRANSPORT
The numerical load of the nonequilibrium Green's function method can be dramatically reduced with low rank approximations. When chosen carefully, the predictive power of NEGF is preserved.
REPRESENTING NOVEL MATERIALS
Spearhead experimental research involves a growing number of unstudied materials. Each new material and material combination needs careful parameterizations.
Controlling a multiphysics code, setting up atomically resolved devices, visualization of multidimensional results pose challenges to human-machine interfaces.
NEW APPLICATIONS COMING...
The nonequilibrium Green's function method is the most general many particle method as of today. Many particle problems can be found in every aspect of nature.