2 papers
physics.chem-ph2026
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…
physics.chem-ph2023
Revealing Local Field Effects at the Electrical Double Layer with Efficient Open Boundary Simulations under Potential Control
Margherita Buraschi, Andrew P. Horsfield, Clotilde S. Cucinotta
A major challenge in modelling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of…