CP2K：一个电子结构和分子动力学软件包——动力学、输运和光谱响应
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
AI总结：
CP2K软件将多样技术与方法集成，能探索复杂能景。本文基于此前基础，重新审视其将电子结构转化为动力学等响应的方法，强调相关耦合，还具备输运模拟能力，展现了在统一多学科方面的独特作用。
AI中文摘要：
CP2K的一个显著特点是其将多种结构和过渡态优化技术与先进采样方法无缝集成，包括蒙特卡罗、分子动力学和元动力学，能有效探索复杂势能和自由能景观，包括罕见事件。这些能力与广泛的能量和力评估方法相结合。本文在之前代码审查基础上，重新审视CP2K中把电子结构转化为动力学、输运和光谱响应的方法，强调静态响应计算与核运动的耦合，还能进行平衡和有偏输运模拟，突出其在统一量子化学与量子及统计力学方面的独特能力。
英文摘要：
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including Monte Carlo, molecular dynamics, and metadynamics, enabling the efficient exploration of complex potential- and free-energy landscapes, including rare events. These capabilities are combined with a broad hierarchy of energy and force evaluation methods, ranging from classical and machine-learned interaction potentials and mixed quantum-classical multiscale and semiempirical schemes, to highly accurate quantum-mechanical electronic-structure approaches. At the heart of the latter lies the Gaussian and plane-wave framework, along with its augmented all-electron generalization, which have been described in detail in our previous code review [T. D. Kühne et al., J. Chem. Phys. 152, 194103 (2020)]. Building on this foundation, the present work revisits the methods within CP2K that turn electronic structure into dynamics, transport, and spectroscopic response. Particular emphasis is placed on the coupling between static response calculations and nuclear motion: spectra may be evaluated at optimized structures, averaged over thermally sampled configurations, obtained from time-correlation functions along ab-initio or path integral molecular trajectories, or followed in real time together with electronic and nuclear dynamics. The same modular structure also enables equilibrium and biased transport simulations, from Kubo-type linear response to open-boundary approaches under external potentials, highlighting CP2K's unique capability to unify quantum chemistry with quantum and statistical mechanics within a versatile, holistic simulation environment.
