A COKOSNUT code for the control of the time-dependent Kohn-Sham model

Optimal control of multi-electron systems is considered in the framework of the time-dependent density functional theory. For this purpose, the MATLAB package COKOSNUT is presented that aims at solving optimal quantum control problems governed by the Kohn–Sham equation. This package includes a robust globalized nonlinear conjugate gradient scheme and an efficient splitting procedure for the numerical integration of the nonlinear Kohn–Sham equations in two dimensions. Results of numerical experiments demonstrate the ability of the COKOSNUT code in computing accurate optimal controls.本研究在含时密度泛函理论（time-dependent density functional theory）的框架下，针对多电子系统的最优控制问题展开研究。为此，本文开发一款MATLAB工具箱COKOSNUT，其旨在求解由科恩-沈吕九方程（Kohn–Sham equation）支配的最优量子控制问题。该工具箱集成了鲁棒的全局化非线性共轭梯度求解方案，以及用于二维非线性科恩-沈吕九方程数值积分的高效分裂求解流程。数值实验结果验证了COKOSNUT工具箱可准确计算得到最优控制解。