113 citations · 225 across the 5 of their papers we have counts for
5 papers
Probing Electronic Fluxes via Time-Resolved X-ray Scattering
Gunter Hermann, Vincent Pohl, Gopal Dixit +1
The current flux density is a vector field that can be used to describe theoretically how electrons flow in a system out-of-equilibrium. In this work, we unequivocally demonstrate…
Comparison of Donor-Acceptor -Conjugated Dyes in Model Solar Cells: A Study of Interfacial Ultrafast Electron Migration
Gunter Hermann, Felix Witte, Jean Christophe Tremblay
Interfacial ultrafast electron migration processes are simulated in finite cluster models of dye-sensitized solar cells within a single active electron approach. Initially, three d…
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…