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

Published: 10-02-2017| Version 1 | DOI: 10.17632/p5g5hznkpy.1
M. Sprengel,
G. Ciaramella,
Alfio Borzi


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.