113 citations · 270 across the 6 of their papers we have counts for
4 papers · 1 filter
Electronic Flux Density Maps Reveal Unique Current Patterns in a Single-Molecule-Graphene-Nanoribbon Junction
Vincent Pohl, Lukas Eugen Marsoner Steinkasserer, Jean Christophe Tremblay
To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance. I…
An Open-Source Framework for -Electron Dynamics: II. Hybrid Density Functional Theory/Configuration Interaction Methodology
Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Speci…
An Open-Source Framework for Analyzing -Electron Dynamics: I. Multi-Determinantal Wave Functions
Vincent Pohl, Gunter Hermann, Jean Christophe Tremblay
The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dep…
ORBKIT - A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum Chemical Wavefunction Data
Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay +3
ORBKIT is a toolbox for post-processing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of el…