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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…
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…
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…