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physics.chem-ph2026
Constrained Nuclear-Electronic Orbital Time-Dependent Density Functional Theory for Excited-State Dynamics with Nuclear Quantum Effects
Yiwen Wang, Zehua Chen, Xi Xu +1
Nuclear quantum effects can strongly influence excited-state processes involving light nuclei, yet their inclusion in practical molecular dynamics remains challenging. We develop c…
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…