English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
Add to Basket
 Local TagsRelease HistoryDetailsSummary
  Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

Andrade, X., Strubbe, D. A., De Giovannini, U., Larsen, A. H., Oliveira, M. J. T., Alberdi-Rodriguez, J., et al. (2015). Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems. Physical Chemistry Chemical Physics, 17(47), 31371-31396. doi:10.1039/C5CP00351B.

Item is

 

show all hide all

Basic

show hide
Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0026-CB96-8 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0029-2341-4
Genre: Journal Article

Files

show Files
hide Files
:
c5cp00351b.pdf (Publisher version), 7MB
View   Save
File Permalink:
https://hdl.handle.net/11858/00-001M-0000-0029-0BCD-C
Name:
c5cp00351b.pdf
Description:
-
OA-Status:
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
View
Copyright Date:
2015
Copyright Info:
© Andrade et al.
License:
http://creativecommons.org/licenses/by/3.0/

Locators

show
hide
Locator:
https://dx.doi.org/10.1039/C5CP00351B (Publisher version)
Description:
-
OA-Status:
Locator:
http://arxiv.org/abs/1501.05654 (Preprint)
Description:
-
OA-Status:

Creators

show
hide
 Creators:
Andrade, Xavier1, 2, Author
Strubbe, David A.3, Author
De Giovannini, Umberto4, Author
Larsen, Ask Hjorth4, Author
Oliveira, Micael J. T.5, Author
Alberdi-Rodriguez, Joseba4, 6, Author
Varas, Alejandro4, Author
Theophilou, Iris7, Author
Helbig, Nicole7, Author
Verstraete, Matthieu5, Author
Stella, Lorenzo8, Author
Nogueira, Fernando9, Author
Aspuru-Guzik, Alán2, Author
Castro, Alberto10, 11, Author
Marques, Miguel A. L.12, Author
Rubio, Angel4, 13, Author           
Affiliations:
1Lawrence Livermore National Laboratory, Livermore, USA , ou_persistent22              
2Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, USA , ou_persistent22              
3Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, USA , ou_persistent22              
4Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de F, ou_persistent22              
5Unité Nanomat, Département de Physique, Université de Liège, Allée du 6 Août 17, B-4000 Liège, Belgium , ou_persistent22              
6Dept. of Computer Architecture and Technology, University of the Basque Country UPV/EHU, M. Lardizabal, 1, 20018 Donostia-San Sebastian, Spain , ou_persistent22              
7Peter-Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany , ou_persistent22              
8Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, University Road, Belfast BT7 1NN, UK , ou_persistent22              
9Center for Computational Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal , ou_persistent22              
10Institute for Biocomputation and Physics of Complex Systems (BIFI) and Zaragoza Center for Advanced Modeling (ZCAM), University of Zaragoza, E-50009 Zaragoza, Spain , ou_persistent22              
11ARAID Foundation, María de Luna 11, Edificio CEEI Aragón, Zaragoza E-50018, Spain , ou_persistent22              
12Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, Von-Seckendorff-Platz 1, 06120 Halle (Saale), Germany , ou_persistent22              
13Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2074320              

Content

show
hide
Free keywords: Physics, Chemical Physics, Condensed Matter, Computational Physics
 Abstract: Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized on a grid, combined with competitive numerical performance and great potential for parallelization. These properties constitute a great advantage at the time of implementing and testing new physical models. Based on our experience with the Octopus code, in this article we discuss how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems. Among these applications are approaches to calculate response properties, modeling of photoemission, optimal control of quantum systems, simulation of plasmonic systems, and the exact solution of the Schrödinger equation for low-dimensionality systems.

Details

show
hide
Language(s): eng - English
 Dates: 2015-01-192015-02-202015-02-202015-12-21
 Publication Status: Issued
 Pages: 26
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C5CP00351B
arXiv: 1501.05654
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 17 (47) Sequence Number: - Start / End Page: 31371 - 31396 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1