Kubis group
765 - 496 - 7312
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
Material research
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.
Team:
James Charles
Han-Wei Hsiao
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.
Team:
Daniel Lemus
James Charles
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.
Team:
Namita Narendra
James Charles
Jinying Wang
Research projects
UNLOCKING THE POWER OF QUANTUM TRANSPORT METHODS
Self-disinfecting surfaces
Surface coating with wide band gap 2D materials can emit germ killing UVC light
Team:
Jinying Wang
KuanChung Wang
James Charles
Yuanchen Chu
HIGH PERFORMANCE COMPUTING
Nonequilibrium Green's function calculations create immense numerical load. Its implementation has to scale to the size of world-largest supercomputers.
Team:
Xinchen Guo
NEW RECURSIVE GREEN'S FUNCTION METHODS
Atomically resolved Green's functions have to be solved within the RGF method. RGF is expanded to support nonlocal scattering.
Team:
James Charles
INCOHERENT SCATTERING IN NANODEVICES
Covering incoherent scattering accurately is one of the core challenges of quantum transport.
Team:
Prasad Sarangapani
Yuanchen Chu
James Charles
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.
Team:
Daniel Lemus
REPRESENTING NOVEL MATERIALS
Spearhead experimental research involves a growing number of unstudied materials. Each new material and material combination needs careful parameterizations.
Team:
Daniel Valencia
KuangChung Wang
Prasad Sarangapani
2D MATERIALS AND DEVICES
Devices composed of atomically thin materials are an rapidly emerging research field.
Team:
KuangChung Wang
Daniel Valencia
HUMAN/MACHINE INTERFACES
Controlling a multiphysics code, setting up atomically resolved devices, visualization of multidimensional results pose challenges to human-machine interfaces.
Team:
Daniel Mejia
HEAT TRANSPORT IN NANODEVICES
Modern nanodevices generate extremely high heat densities. Optimizing the heat flow is increasingly important for nanodevice design.
Team:
Yuanchen Chu
MOLECULES IN DYNAMIC ENVIRONMENTS
Quantum models of molecules have to include interaction with the dynamic environment.
Team:
James Charles
Yuanchen Chu
LIGHT EMITTING DIODES
Light emitting diodes face challenges such as the performance droop and inaccessible UV-frequencies.
Team:
KuangChung Wang
Prasad Sarangapani
BAND MIXING DEVICES
Tunneling field effect transistors are candidates for next generation logic devices
Team:
Prasad Sarangapani
Yuanchen Chu
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.
Team:
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