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

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2017

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Sprengel, Martin
Borzì, Alfio

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https://doi.org/10.1016/j.cpc.2017.01.020
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Computer Physics Communications. 2017, 214, pp. 231-238. ISSN 0010-4655. eISSN 1879-2944. Available under: doi: 10.1016/j.cpc.2017.01.020

Zusammenfassung

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.

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Fachgebiet (DDC)
510 Mathematik

Schlagwörter

Time-dependent density functional theory; Kohn–Sham model; Schrödinger equation; Optimal control theory; Nonlinear conjugate gradient scheme; Operator splitting methods

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ISO 690SPRENGEL, Martin, Gabriele CIARAMELLA, Alfio BORZÌ, 2017. A COKOSNUT code for the control of the time-dependent Kohn–Sham model. In: Computer Physics Communications. 2017, 214, pp. 231-238. ISSN 0010-4655. eISSN 1879-2944. Available under: doi: 10.1016/j.cpc.2017.01.020
BibTex
@article{Sprengel2017-05COKOS-41226,
  year={2017},
  doi={10.1016/j.cpc.2017.01.020},
  title={A COKOSNUT code for the control of the time-dependent Kohn–Sham model},
  volume={214},
  issn={0010-4655},
  journal={Computer Physics Communications},
  pages={231--238},
  author={Sprengel, Martin and Ciaramella, Gabriele and Borzì, Alfio}
}
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