发表机构
University of Michigan; University of California Merced（密歇根大学; 加州大学默塞德分校）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文提出基于Floquet理论的含时Kohn-Sham反演ansatz，通过数学推导和1D/3D数值测试，实现了从含时波函数提取交换关联势，具有低误差和高可解释性，助力非绝热密度泛函发展。
AI 中文摘要
Floquet理论为含时Kohn-Sham密度泛函理论的反演提供了洞见。具体而言，数学推导表明，含时波函数解的基本频率是TD-KS态的领先阶谐波。对原子和分子情形在1D和3D中对所得ansatz的数值测试证明了其实用性。特别是，即使电流不是显式优化目标，也发现了含时密度和纵向电流的低$L_{2}$误差。总之，所提出的反演ansatz从含时波函数提供交换关联势，具有高度可解释性，并可能显著有助于非绝热密度泛函的发展。
英文摘要
Floquet theory provides insight into the inversion of time-dependent Kohn-Sham density functional theory. Specifically, mathematical derivations show that the fundamental frequencies of a time-dependent wavefunction solution are the leading-order harmonics for the TD-KS state. Numerical tests of the resulting ansatz in 1D and 3D for atomic and molecular cases demonstrate its utility. In particular, low $L_{2}$ errors in the time-dependent density and longitudinal current were found, even though currents were not an explicit optimization objective. In all, the proposed inversion ansatz provides exchange-correlation potentials from time-dependent wavefunctions, is highly interpretable, and may significantly help in the development of nonadiabatic density functionals.
