电子V-表示问题的显式求解器
Explicit solver for the electronic V-representation problem
摘要：
数值传播量子系统的一条途径是时间相关的密度泛函理论（TDDFT）。TDDFT的应用程序到一个特定的系统的时间演化是基于V-表示，我们已经在以前的出版物中分析。在这项工作中，我们提供了新的见解晶格V-表示使用一个新开发的显式求解器的时间依赖性科恩-沙姆潜在的隐式求解器在过去几年中研究的对比。我们提出并解释力平衡方程中心，我们的数值方法，描述其实施的细节，并提出说明性的数值结果。还包括一个新的表征V-表示单电子系统。总之，这里的结果打开了大门，更深入的理论和数值研究的基础TDDFT。
英文摘要：
One route to numerically propagating quantum systems is time dependent density functional theory (TDDFT). The application of TDDFT to a particular system's time evolution is predicated on V-representability which we have analyzed in a previous publication. In this work, we provide new insights concerning lattice V-representability using an newly developed explicit solver for the time-dependent Kohn-Sham potential which contrast with implicit solvers studied in the past few years. We present and interpret the force-balance equation central to our numerical method, describe details of its implementation, and present illustrative numerical results. A new characterization of V-representability for one-electron systems is also included. Taken together, the results here open the door to deeper theoretical and numerical investigations of the foundations of TDDFT.
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