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Nonequilibrium Green's Functions: Reliably Predicting Chemical Reactions
07 Mar 2017 | Online Presentations | Contributor(s): Tillmann Christoph Kubis
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.
Transferable Tight Binding Model for Strained Heterostructures
22 Oct 2016 | Online Presentations | Contributor(s): Yaohua Tan, Michael Povolotskyi, Tillmann Christoph Kubis, Timothy Boykin, Gerhard Klimeck
IWCE 2015 presentation.
NEMO5 and 2D Materials: Tuning Bandstructures, Wave Functions and Electrostatic Screening
19 Oct 2016 | Online Presentations | Contributor(s): Tillmann Christoph Kubis
In this talk, I will briefly discuss the MLWF approach and compare it to DFT and atomistic tight binding. Initial results using the MLWF approach for 2D material based devices will be discussed and compared to experiments. These results unveil systematic band structure changes as functions of the layer thickness and the applied gate potential. The electrostatic response depends on the location of the band edges in the Brillouin zone, their degeneracy and associated wavefunctions. All these properties turn out to be tunable. ...
Self-energies: Opening Doors for Nanotechnology
07 Apr 2016 | Online Presentations | Contributor(s): Tillmann Christoph Kubis
In this talk, it will be shown how the concept of self-energies can be used to interface all these fields into the same nanotechnology modeling framework. Self-energies are most commonly used in the quantum transport method of nonequilibrium Green’s functions (NEGF). The NEGF method is widely accepted as the most consistent method for modeling coherent and incoherent effects....
Mode Space Tight Binding Model for Ultra-Fast Simulations of III-V Nanowire MOSFETs and Heterojunction TFETs
13 Nov 2015 | Online Presentations | Contributor(s): Aryan Afzalian, Jun Huang, Hesameddin Ilatikhameneh, Santiago Alonso Perez Rubiano, Tillmann Christoph Kubis, Michael Povolotskyi, Gerhard Klimeck
IWCE 2015 presentation. we explore here the suitability of a mode space tight binding algorithm to various iii-v homo- and heterojunction nanowire devices. we show that in iii-v materials, the number of unphysical modes to eliminate is very high compared to the si case previously reported in the literature. nevertheless, we demonstrate here the possibility to clean iii-v mode space basis from the unphysical modes and achieve a significant speed up ratio (>: ; 150×: ; ), while...
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