44 citations · 78 across the 7 of their papers we have counts for
8 papers
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
Impact of dynamic electrostatic disorder on hole mobility in rubrene: a nonadiabatic molecular dynamics investigation
Jan Elsner, Samuele Giannini, Jochen Blumberger
High-mobility organic molecular crystals such as rubrene are important materials for organic electronics, yet a quantitatively predictive description of their charge transport prop…
Polaron Transport in TiO from Machine Learning Molecular Dynamics
Christian S. Ahart, Denan Li, Jochen Blumberger +1
Transition metal oxides have attracted much attention as photo(electrochemical)-catalysts but practical applications are typically hampered by their low and anisotropic charge mobi…
Cavity-modified exciton-exciton annihilation in disordered molecular systems
I. Sokolovskii, B. S. Humphries, J. Blumberger +1
Recent experiments have shown contradictory effects of strong light-matter coupling on exciton-exciton annihilation (EEA) in organic molecular systems. In this work, we perform num…
Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder
Jan Elsner, Yucheng Xu, Elliot D. Goldberg +5
Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials, but much less so for organic semicond…
Molecular dynamics simulation with finite electric fields using Perturbed Neural Network Potentials
Kit Joll, Philipp Schienbein, Kevin M. Rosso +1
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (ga…
Roadmap on Photovoltaic Absorber Materials for Sustainable Energy Conversion
James C. Blakesley, Ruy S. Bonilla, Marina Freitag +83
Photovoltaics (PVs) are a critical technology for curbing growing levels of anthropogenic greenhouse gas emissions, and meeting increases in future demand for low-carbon electricit…
Stabilised Coupled Trajectory Mixed Quantum Classical Algorithm with Improved Energy Conservation: CTMQC-EDI
Aaron Dines, Matthew Ellis, Jochen Blumberger
Coupled trajectory mixed quantum classical (CTMQC) dynamics is a rigorous approach to trajectory-based non-adiabatic dynamics, which has recently seen an improvement to energy cons…