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A COKOSNUT code for the control of the time-dependent Kohn-Sham model. (English) Zbl 1376.93047

Summary: 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.

MSC:

93C20 Control/observation systems governed by partial differential equations
49N90 Applications of optimal control and differential games
81V70 Many-body theory; quantum Hall effect

Software:

COKOSNUT; Matlab
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References:

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