AI 中文总结
研究耦合金属引线分子的有限温度电导，基于密度泛函理论等推导出相关方程，经双微扰展开表明热导由福井函数决定，建立电子输运与化学反应性联系，为生物电子传感等提供基础。
AI 中文摘要
在密度泛函理论（DFT）及其开放量子系统的含时扩展框架内，推导出耦合到金属引线的分子的有限温度电导。从Mermin巨势出发，系统地建立了基础的Kohn-Sham方程、福井函数和单粒子密度矩阵的开放系统主方程。通过对声子浴的偏迹得到非平衡电子-声子耗散器。应用Wick定理得到全交换对称碰撞积分。经过双微扰展开，表明在快速热化条件下，热导由有限温度福井函数决定。蛋白质满足此条件，该推导建立了电子输运与化学反应性之间的基本联系，为连接药物设计与电导实验开辟了新途径，也为设计下一代生物电子传感和计算架构提供了基础。
英文摘要
The finite-temperature conductance of a molecule coupled to metallic leads is derived entirely within the framework of density functional theory (DFT) and its time-dependent extension for open quantum systems. Starting from the Mermin grand potential, the foundational Kohn-Sham equations, the Fukui function, and the open-system master equation for the single-particle density matrix are systematically formulated. The non-equilibrium electron-phonon dissipator is obtained from the partial trace over the phonon bath. By applying Wick's theorem for non-interacting fermions, a fully exchange-symmetric collision integral is obtained that strictly preserves Pauli exclusion at the operator level. Performing a double perturbation expansion, initially in the applied voltage (linear response), and subsequently in the molecule-lead coupling (weak coupling), it is demonstrated that under the fast-thermalization condition, the complex exchange-correlation self-consistent field response is analytically projected out by the diagonal structure of the slow Liouvillian mode. Consequently, the thermal conductance is governed by the finite-temperature Fukui function, the central reactivity descriptor of conceptual density functional theory. This condition is satisfied in proteins, whose wave functions are extended and multifractal due to quantum criticality at the Anderson metal-insulator transition. This derivation establishes a fundamental link between electronic transport and chemical reactivity, identifying conducting paths with reactive sites. It opens new technological avenues connecting drug design to conductance experiments and also provides a foundation for designing next-generation bioelectronic sensing and computing architectures.
Comments13 pages, 2 figures
