Nonequilibrium Green's Functions: Reliably Predicting Chemical Reactions

By Tillmann Christoph Kubis

Electrical and Computer Engineering, Purdue University, West Lafayette, IN

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In this talk, an introductory overview of the nonequilibrium Green’s function (NEGF) method will be given. NEGF results in state-of the art semiconductor nanodevices will illustrate the strengths of the method. Unique benefits of the method for molecular chemistry will be highlighted and pathways to extend the NEGF application space to fluids will be sketched.

Since its introduction in the early 1960’s, the NEGF method has been applied on a large variety of many-particle systems, ranging from electron, heat and spin transport in metals, semiconductors and molecular junctions. Typical NEGF applications require a thorough description of coherent quantum mechanical effects such as particle tunneling, confinement and interference as well as incoherent effects such as phase-destructive scattering on thermal vibrations, device imperfections or finite lifetime effects. All of these effects are expected to be equally important in molecular reactions.


Tillmann Kubis Tillmann Kubis graduated to PhD at the Technische Universität München (Germany) in theoretical semiconductor physics in 2009. He is currently working as Research Assistant Professor in the network for computational nanotechnology of Purdue University. His work includes development and implementation of new algorithms in the framework of general quantum transport within the nonequilibrium Green’s function method. His algorithms are published in the academic open source semiconductor nanodevice modeling tool NEMO5. This code is used among many academic and industrial groups including Intel, Samsung, Lumileds, and TSMC. His research currently applies to electron and phonon transport, tight binding parameter extraction from density functional methods, spin transport with topological insulators and design optimizations of terahertz quantum cascade lasers and nitride based light emitting diodes.

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  • Tillmann Christoph Kubis (2017), "Nonequilibrium Green's Functions: Reliably Predicting Chemical Reactions,"

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