IWCN 2021: How to Preserve the Kramers-Kronig Relation in Inelastic Atomistic Quantum Transport Calculations
15 Jul 2021 | Online Presentations | 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
15 Jul 2021 | Online Presentations | 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
14 Jul 2021 | Online Presentations | 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...