English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project

Andrade, X., Alberdi-Rodriguez, J., Strubbe, D. A., Oliveira, M. J. T., Nogueira, F., Castro, A., et al. (2012). Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project. Journal of Physics: Condensed Matter, 24(23): 233202. doi:10.1088/0953-8984/24/23/233202.

Item is

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Andrade, Xavier1, Author
Alberdi-Rodriguez, Joseba2, 3, Author
Strubbe, David A.4, 5, Author
Oliveira, Micael J. T. 6, Author
Nogueira, Fernando6, Author
Castro, Alberto7, Author
Muguerza, Javier3, Author
Arruabarrena, Agustin3, Author
Louie, Steven G.4, 5, Author
Aspuru-Guzik, Alán1, Author
Rubio, Angel2, 8, Author           
Marques, Miguel A.L.9, 10, Author
Affiliations:
1Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138, USA, ou_persistent22              
2Nano-Bio Spectroscopy Group and ETSF Scientific Development Center, Departamento de F´ısica de Materiales, Centro de F´ısica de Materiales CSIC-UPV/EHU and DIPC, University of the Basque Country UPV/EHU, Avenida Tolosa 72, 20018 Donostia/San Sebasti´an, Spain, ou_persistent22              
3Deparment of Computer Architecture and Technology, University of the Basque Country UPV/EHU,, M Lardizabal 1, 20018 Donostia/San Sebasti´an, Spain, ou_persistent22              
4Department of Physics, University of California, 366 LeConte Hall MC 7300, Berkeley, CA 94720, USA, ou_persistent22              
5Materials Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA, ou_persistent22              
6Center for Computational Physics, University of Coimbra, Rua Larga, 3 004-516 Coimbra, Portugal, ou_persistent22              
7Institute for Biocomputation and Physics of Complex Systems (BIFI), Zaragoza Center for Advanced Modelling (ZCAM), University of Zaragoza, Spain, ou_persistent22              
8Theory, Fritz Haber Institute, Max Planck Society, Faradayweg 4-6, 14195 Berlin, ou_634547              
9Universit´e de Lyon, F-69000 Lyon, France, ou_persistent22              
10LPMCN, CNRS, UMR 5586, Universit´e Lyon 1, F-69622 Villeurbanne, France, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: OCTOPUS is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of OCTOPUS. We focus on the real-time variant of TDDFT, where the time-dependent Kohn–Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn–Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in OCTOPUS, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

Details

show
hide
Language(s): eng - English
 Dates: 2012-04-042012-05-042012-05-04
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1088/0953-8984/24/23/233202
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of Physics: Condensed Matter
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Bristol, UK : IOP Pub.
Pages: - Volume / Issue: 24 (23) Sequence Number: 233202 Start / End Page: - Identifier: ISSN: 0953-8984
CoNE: https://pure.mpg.de/cone/journals/resource/954928562478