Deutsch
 
Hilfe Datenschutzhinweis Impressum
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT
Zur Ablage hinzufügen
 Lokale TagsFreigabegeschichteDetailsÜbersicht
  Effective 1D Time-Dependent Schrödinger Equations for 3D Geometrically Correlated Systems

Pandey, D., Oriols, X., & Albareda Piquer, G. (2020). Effective 1D Time-Dependent Schrödinger Equations for 3D Geometrically Correlated Systems. Materials, 13(13): 3033. doi:10.3390/ma13133033.

Item is

 

einblenden: alle ausblenden: alle

Basisdaten

einblenden: ausblenden:
Datensatz-Permalink: https://hdl.handle.net/21.11116/0000-0006-DCA0-D Versions-Permalink: https://hdl.handle.net/21.11116/0000-000B-BBAD-0
Genre: Zeitschriftenartikel

Dateien

einblenden: Dateien
ausblenden: Dateien
:
materials-13-03033-v2.pdf (Verlagsversion), 806KB
Öffnen   Speichern
Datei-Permalink:
https://hdl.handle.net/21.11116/0000-0006-DCA2-B
Name:
materials-13-03033-v2.pdf
Beschreibung:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
OA-Status:
Keine Angabe
Sichtbarkeit:
Öffentlich
MIME-Typ / Prüfsumme:
application/pdf / [MD5]
Technische Metadaten:
Öffnen
Copyright Datum:
2020
Copyright Info:
© by the authors. Licensee MDPI, Basel, Switzerland.
Lizenz:
https://creativecommons.org/licenses/by/4.0/

Externe Referenzen

einblenden:
ausblenden:
externe Referenz:
https://dx.doi.org/10.3390/ma13133033 (Verlagsversion)
Beschreibung:
-
OA-Status:
Keine Angabe

Urheber

einblenden:
ausblenden:
 Urheber:
Pandey, D.1, Autor
Oriols, X.1, Autor
Albareda Piquer, G.2, 3, Autor           
Affiliations:
1Departament d’Enginyeria Electrònica, Universitat Autònoma de Barcelona, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
3Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, ou_persistent22              

Inhalt

einblenden:
ausblenden:
Schlagwörter: nanojunction; constriction; quantum electron transport; quantum confinement; dimensionalityreduction; stochastic Schrödinger equations; geometric correlations
 Zusammenfassung: The so-called Born–Huang ansatz is a fundamental tool in the context of ab-initio molecular dynamics, viz., it allows effectively separating fast and slow degrees of freedom and thus treating electrons and nuclei with different mathematical footings. Here, we consider the use of a Born–Huang-like expansion of the three-dimensional time-dependent Schrödinger equation to separate transport and confinement degrees of freedom in electron transport problems that involve geometrical constrictions. The resulting scheme consists of an eigenstate problem for the confinement degrees of freedom (in the transverse direction) whose solution constitutes the input for the propagation of a set of coupled one-dimensional equations of motion for the transport degree of freedom (in the longitudinal direction). This technique achieves quantitative accuracy using an order less computational resources than the full dimensional simulation for a typical two-dimensional geometrical constriction and upto three orders for three-dimensional constriction.

Details

einblenden:
ausblenden:
Sprache(n): eng - English
 Datum: 2020-05-102020-07-012020-07-01
 Publikationsstatus: Online veröffentlicht
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.3390/ma13133033
 Art des Abschluß: -

Veranstaltung

einblenden:

Entscheidung

einblenden:

Projektinformation

einblenden: ausblenden:
Projektname : -
Grant ID : 785219
Förderprogramm : Horizon 2020 (H2020)
Förderorganisation : European Commission (EC)
Projektname : -
Grant ID : 765426
Förderprogramm : Horizon 2020 (H2020)
Förderorganisation : European Commission (EC)
Projektname : -
Grant ID : 752822
Förderprogramm : Horizon 2020 (H2020)
Förderorganisation : European Commission (EC)
Projektname : We acknowledge financial support from Spain’s Ministerio de Ciencia, Innovación y Universidades under Grant No. RTI2018-097876-B-C21 (MCIU/AEI/FEDER, UE), the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. Graphene Core2 785219 and under the Marie Sklodowska-Curie Grant Agreement No. 765426 (TeraApps), and the Generalitat de Catalunya under Grant No. 001-P-001644 (QUANTUM CAT). G.A. also acknowledges financial support from the European Unions Horizon 2020 research and innovation program under the Marie Skodowska-Curie Grant Agreement No. 752822, the Spanish Ministerio de Economa y Competitividad (Project No. CTQ2016-76423-P), and the Generalitat de Catalunya (Project No. 2017 SGR 348).
Grant ID : -
Förderprogramm : -
Förderorganisation : -

Quelle 1

einblenden:
ausblenden:
Titel: Materials
  Kurztitel : Materials
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Basel : MDPI
Seiten: - Band / Heft: 13 (13) Artikelnummer: 3033 Start- / Endseite: - Identifikator: ISSN: 1996-1944
CoNE: https://pure.mpg.de/cone/journals/resource/1996-1944