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
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Material research

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Quantum chemistry in liquids

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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

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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

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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

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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

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INCOHERENT SCATTERING IN NANODEVICES

Covering incoherent scattering accurately is one of the core challenges of quantum transport.

Team:

Prasad Sarangapani

Yuanchen Chu

James Charles

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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

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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

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2D MATERIALS AND DEVICES

Devices composed of atomically thin materials are an rapidly emerging research field. 

Team:

KuangChung Wang

Daniel Valencia

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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

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HEAT TRANSPORT IN NANODEVICES

Modern nanodevices generate extremely high heat densities. Optimizing the heat flow is increasingly important for nanodevice design.

Team:

Yuanchen Chu

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MOLECULES IN DYNAMIC ENVIRONMENTS

Quantum models of molecules have to include interaction with the dynamic environment.

Team:

James Charles

Yuanchen Chu

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LIGHT EMITTING DIODES

Light emitting diodes face challenges such as the performance droop and inaccessible UV-frequencies.

Team:

KuangChung Wang

Prasad Sarangapani

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BAND MIXING DEVICES

Tunneling field effect transistors are candidates for next generation logic devices

Team:

Prasad Sarangapani

Yuanchen Chu

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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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