IWCN 2021: How to Preserve the Kramers-Kronig Relation in Inelastic Atomistic Quantum Transport Calculations
Online Presentations | 15 Jul 2021 | Contributor(s): Daniel Alberto Lemus, James Charles, Tillmann Christoph Kubis
The nonequilibrium Green’s function method (NEGF) is often used to predict quantum transport in atomically resolved nanodevices. This yields a high numerical load when inelastic scattering is included. Atomistic NEGF had been regularly applied on nanodevices, such as nanotransistors....
IWCN 2021: Density Functional Theory Modeling of Chemical Reactions at Interfaces
Online Presentations | 15 Jul 2021 | Contributor(s): Namita Narendra, Jessica Wang, James Charles, Tillmann Christoph Kubis
In this work, we introduce a DFT-based method to predict energies of solute molecules in bulk solution and in various distances to solvent/air interfaces. The solute and all solvent molecules (~1400 atoms) are explicitly considered, and their electrons solved self-consistently in density...
IWCN 2021: Recursive Open Boundary and Interfaces Method for Material Property Predictions
Online Presentations | 14 Jul 2021 | Contributor(s): James Charles, Sabre Kais, Tillmann Christoph Kubis
In this presentation, we show that assuming periodicity elevates a small perturbation of a periodic cell into a strong impact on the material property prediction. Periodic boundary conditions can be applied on truly periodic systems only. More general systems should apply an open boundary...
Atomistic Green’s Functions: The Beauty of Self-energies
Online Presentations | 28 Oct 2020 | Contributor(s): Tillmann Christoph Kubis
This presentation gives an introduction to NEGF. It will be explained how self-energies cause NEGF to fundamentally differ from most other quantum methods. Atomistic examples of phonon and impurity scattering self-energies agree quantitatively with experiments.
Graphene Layer Structure with 3% Random Silicon
Downloads | 02 Aug 2019 | Contributor(s): James Charles, Sabre Kais, Tillmann Christoph Kubis
This .xyz file contains a 11,520,000 atoms structure of graphene with randomly placed Silicon. The concentration of Silicon is approximately 3%. This structure file was used to create the data in the paper "Recursive open boundary and interfaces method for material modeling, exemplified on...
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