关键词：储能；储能材料；催化；电子结构；分子动力学；仿真
摘 要：The investigation and design of new classes of materials for energy and catalysis requires a multi-facetted approach to simulation. Multiple methods are needed to study materials on the length scale 0.1 nm - 10 nm. For simulations where the atomic (and electronic) degrees of freedom are relevant, the methods of choice in the surface science, condensed matter physics, and material science communities are classical molecular dynamics (CMD), Density Functional Theory (DFT), and quantum Monte Carlo (QMC).