标题： 复非厄米势与实时时间依赖密度泛函理论：主方程方法 显示英文标题

标题： Complex non-Hermitian Potentials and Real-Time Time-Dependent Density Functional Theory: A Master Equation Approach

摘要： 在现实的多粒子系统中模拟量子输运是一个具有挑战性的问题，目前尚无定量上令人满意的解决方案。 虽然实时传播方法有可能克服传统输运方法的不足，但这种方法容易受到与在闭合空间域上建模开放系统相关的有限尺寸效应的影响。 通过使用主方程框架，我们利用了将开放系统与外部粒子库耦合的超算子与定义在量子器件边缘的非厄米项之间的等价性。 通过取平均场极限，单粒子约化密度矩阵的运动方程在存在虚源和虚阱势的情况下等价于实时时间依赖密度泛函理论。 该方法可用于使用之前报道的约束算法收敛多体量子系统的非平衡稳态。 显示英文摘要

摘要： The simulation of quantum transport in a realistic, many-particle system is a nontrivial problem with no quantitatively satisfactory solution. While real-time propagation has the potential to overcome the shortcomings of conventional transport methods, this approach is prone to finite size effects that are associated with modeling an open system on a closed spatial domain. Using a master equation framework, we exploit an equivalence between the superoperators coupling an open system to external particle reservoirs and non-Hermitian terms defined at the periphery of a quantum device. By taking the mean-field limit, the equation of motion for the single-particle reduced density matrix becomes equivalent to real-time time-dependent density functional theory in the presence of imaginary source and sink potentials. This method may be used to converge nonequilibrium steady states for a many-body quantum system using a previously reported constraint algorithm.