24,000电子动力学模拟：基于实空间多重网格（RMG）的实时含时密度泛函理论（TDDFT）
Simulation of 24,000 Electrons Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)
AI总结：
本文介绍了RMG代码中RT-TDDFT模块的理论、实现与基准测试，其高效并行与稳定算法实现了对含数千原子复杂系统电子动力学的长期精确模拟。
摘要：
我们介绍了RMG代码中实时含时密度泛函理论（RT-TDDFT）模块的理论、实现与基准测试，旨在模拟分子系统对外部扰动的电子响应。该方法为从有机小分子到大型金属纳米粒子等多种系统的非平衡动力学和激发态提供了深入见解。基准测试结果表明，其与现有TDDFT实现高度吻合，并展现了时间积分算法卓越的稳定性，能够以极小的能量漂移进行长期模拟。RMG在海量并行架构上的可扩展性与效率，使得模拟等离激元纳米粒子等包含数千原子的复杂系统成为可能。未来扩展（包括核动力学与自旋动力学）将拓宽该RT-TDDFT实现的适用范围，为光活性材料、纳米器件等需实时电子动力学研究的系统提供强大工具集。
英文摘要：
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into non-equilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time-integration algorithm, enabling long-term simulations with minimal energy drift. The scalability and efficiency of RMG on massively parallel architectures allow for simulations of complex systems, such as plasmonic nanoparticles with thousands of atoms. Future extensions, including nuclear and spin dynamics, will broaden the applicability of this RT-TDDFT implementation, providing a powerful toolset for studies of photoactive materials, nanoscale devices, and other systems where real-time electronic dynamics is essential.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
