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

No Thumbnail Available
Files
There are no files associated with this item.
Date
2017
Authors
Sprengel, Martin
Borzì, Alfio
Editors
Contact
Journal ISSN
Electronic ISSN
ISBN
Bibliographical data
Publisher
Series
URI (citable link)
DOI (citable link)
ArXiv-ID
International patent number
Link to the license
oops
EU project number
Project
Open Access publication
Restricted until
Title in another language
Research Projects
Organizational Units
Journal Issue
Publication type
Journal article
Publication status
Published
Published in
Computer Physics Communications ; 214 (2017). - pp. 231-238. - ISSN 0010-4655. - eISSN 1879-2944
Abstract
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.
Summary in another language
Subject (DDC)
510 Mathematics
Keywords
Time-dependent density functional theory; Kohn–Sham model; Schrödinger equation; Optimal control theory; Nonlinear conjugate gradient scheme; Operator splitting methods
Conference
Review
undefined / . - undefined, undefined. - (undefined; undefined)
Cite This
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. 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}
}
RDF
<rdf:RDF
    xmlns:dcterms="http://purl.org/dc/terms/"
    xmlns:dc="http://purl.org/dc/elements/1.1/"
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
    xmlns:bibo="http://purl.org/ontology/bibo/"
    xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
    xmlns:foaf="http://xmlns.com/foaf/0.1/"
    xmlns:void="http://rdfs.org/ns/void#"
    xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > 
  <rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41226">
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2018-02-05T13:48:14Z</dcterms:available>
    <dcterms:abstract xml:lang="eng">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.</dcterms:abstract>
    <dcterms:issued>2017-05</dcterms:issued>
    <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/41226"/>
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2018-02-05T13:48:14Z</dc:date>
    <dc:creator>Ciaramella, Gabriele</dc:creator>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/39"/>
    <dcterms:title>A COKOSNUT code for the control of the time-dependent Kohn–Sham model</dcterms:title>
    <dc:contributor>Sprengel, Martin</dc:contributor>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dc:creator>Sprengel, Martin</dc:creator>
    <dc:contributor>Ciaramella, Gabriele</dc:contributor>
    <dc:creator>Borzì, Alfio</dc:creator>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/39"/>
    <dc:contributor>Borzì, Alfio</dc:contributor>
    <dc:language>eng</dc:language>
  </rdf:Description>
</rdf:RDF>
Internal note
xmlui.Submission.submit.DescribeStep.inputForms.label.kops_note_fromSubmitter
Contact
URL of original publication
Test date of URL
Examination date of dissertation
Method of financing
Comment on publication
Alliance license
Corresponding Authors der Uni Konstanz vorhanden
International Co-Authors
Bibliography of Konstanz
Yes
Refereed