开放电子系统的第一性原理方法
First-Principles Method for Open Electronic Systems
摘要：
我们证明了开放电子系统的精确密度泛函理论形式的存在性，并随后发展了一个精确的时间依赖的密度泛函理论（TDDFT）制定的动态响应。TDDFT公式原则上只依赖于还原系统的电子密度。基于非平衡格林函数技术，它被表达为约化单电子密度矩阵的运动方程的形式，从而为计算开放电子系统的动力学性质提供了一种有效的数值方法。在稳态极限，传统的第一性原理非平衡格林函数制定的电流恢复。
英文摘要：
We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT formulation depends in principle only on the electron density of the reduced system. Based on the nonequilibrium Green's function technique, it is expressed in the form of the equation of motion for the reduced single-electron density matrix, and this provides thus an efficient numerical approach to calculate the dynamic properties of open electronic systems. In the steady-state limit, the conventional first-principles nonequilibrium Green's function formulation for the current is recovered.
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