Publikation:

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

Lade...
Vorschaubild

Dateien

Zu diesem Dokument gibt es keine Dateien.

Datum

2017

Autor:innen

Sprengel, Martin
Borzì, Alfio

Herausgeber:innen

Kontakt

ISSN der Zeitschrift

Electronic ISSN

ISBN

Bibliografische Daten

Verlag

Schriftenreihe

Auflagebezeichnung

URI (zitierfähiger Link)
ArXiv-ID

Internationale Patentnummer

Angaben zur Forschungsförderung

Projekt

Open Access-Veröffentlichung
Core Facility der Universität Konstanz

Gesperrt bis

Titel in einer weiteren Sprache

Publikationstyp
Zeitschriftenartikel
Publikationsstatus
Published

Erschienen 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

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.

Zusammenfassung in einer weiteren Sprache

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

Konferenz

Rezension
undefined / . - undefined, undefined

Forschungsvorhaben

Organisationseinheiten

Zeitschriftenheft

Zugehörige Datensätze in KOPS

Zitieren

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}
}
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>

Interner Vermerk

xmlui.Submission.submit.DescribeStep.inputForms.label.kops_note_fromSubmitter

Kontakt
URL der Originalveröffentl.

Prüfdatum der URL

Prüfungsdatum der Dissertation

Finanzierungsart

Kommentar zur Publikation

Allianzlizenz
Corresponding Authors der Uni Konstanz vorhanden
Internationale Co-Autor:innen
Universitätsbibliographie
Ja
Begutachtet
Diese Publikation teilen