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physics.chem-ph2026
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Anna Hehn +40
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-ph2026
The UZH protocol: Separating errors and constructing improved CP2K basis sets and pseudopotentials
Hossein Mirhosseini, Tiziano M. A. Müller, Matthias Krack +2
Reliable density-functional simulations require numerical settings whose residual errors are smaller than the chemical and materials trends being interpreted. In CP2K/Quickstep, th…