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. Program summary Program Title: COKOSNUT Program Files doi: http://dx.doi.org/10.17632/p5g5hznkpy.1 Licensing provisions: GNU General Public License 3 (GPL) Programming language: MATLAB Nature of problem: A method for solving time-dependent Kohn–Sham control problems. Solution method: NCG method and operator splitting methods. External routines/libraries: Libxc library [1]