Publication: Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach
Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach
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Hanasaki, K., de Jong, T. F., Komarov, K., Kumar, R., Mališ, M., Mattiat, J., Hernandez-Segura, L. I., Schreder, L., Sinyavskiy, A., & Luber, S. (2025). Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach. Journal of Physical Chemistry. A, 129(32), 7313–7344. https://doi.org/10.1021/acs.jpca.5c02969
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The CP2K software package provides a comprehensive suite of density functional theory-based methods for studying excited states and spectroscopic properties of molecular and periodic systems. In this review, we present recent developments and applications of several complementary approaches implemented in CP2K, including linear-response time-dependent (TD) and time-independent density functional perturbation theory (DFPT), delta self-consistent field (ΔSCF), and real-time TDDFT (RT-TDDFT). Nonadiabatic molecular dynamics (NAMD) capabi
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Hanasaki, K., de Jong, T. F., Komarov, K., Kumar, R., Mališ, M., Mattiat, J., Hernandez-Segura, L. I., Schreder, L., Sinyavskiy, A., & Luber, S. (2025). Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach. Journal of Physical Chemistry. A, 129(32), 7313–7344. https://doi.org/10.1021/acs.jpca.5c02969
