含时交换-关联势的空间-序层级
Spatial-Order Hierarchy of Time-Dependent Exchange-Correlation Potential
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中文总结 AI 辅助
该研究针对含时密度泛函理论中交换-关联势两分量结构关系未知的问题，基于TDHF参考的单电子约化密度矩阵非对角展开建立可表示性约束，通过一维两电子关联猝灭实验确立密度运动方程层级，为非绝热泛函构建提供精确约束。
中文摘要 AI 辅助
精确含时密度泛函理论将交换-关联势拆分为相互作用分量与动力学关联分量，但二者间的结构关系仍未知。我们基于含时Hartree-Fock（TDHF）参考下的单电子约化密度矩阵的非对角展开，建立可表示性约束：非零线性项产生非HF电流密度，而动力学关联分量仍保持HF可表示；高阶非对角结构激活动力学分量。在一维两电子关联猝灭中，保留精确相互作用分量并将动力学分量设为零，会抑制精确演化的密度展宽。这些结果确立了密度运动方程的层级，并为非绝热泛函构建提供了精确约束。
英文摘要
Exact time-dependent density-functional theory separates the exchange-correlation potential into interaction and kinetic-correlation components, but the structural relation between them remains unknown. We establish a representability constraint based on the off-diagonal expansion of the one-electron reduced density matrix relative to a time-dependent Hartree-Fock (TDHF) reference. A non-zero linear term generates a non-HF current density while the kinetic-correlation component remains HF representable; higher-order off-diagonal structure activates the kinetic component. In a one-dimensional two-electron correlation quench, retaining the exact interaction component while setting the kinetic component to zero suppresses the density broadening of the exact evolution. These results establish a hierarchy of density equations of motion and provide an exact constraint for non-adiabatic functional construction.
