DOI: 10.1063/1.1839852. Introducing <scp>ONETEP</scp>: Linear-scaling density functional simulations on parallel computers

Introducing ONETEP: Linear-scaling density functional simulations on parallel computers

10.1063/1.1839852

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present ONETEP (order-N electronic total energy package), a density functional program for parallel computers whose computational cost scales linearly with the number of atoms and the number of processors. ONETEP is based on our reformulation of the plane wave pseudopotential method which exploits the electronic localization that is inherent in systems with a nonvanishing band gap. We summarize the theoretical developments that enable the direct optimization of strictly localized quantities expressed in terms of a delocalized plane wave basis. These same localized quantities lead us to a physical way of dividing the computational effort among many processors to allow calculations to be performed efficiently on parallel supercomputers. We show with examples that ONETEP achieves excellent speedups with increasing numbers of processors and confirm that the time taken by ONETEP as a function of increasing number of atoms for a given number of processors is indeed linear. What distinguishes our approach is that the localization is achieved in a controlled and mathematically consistent manner so that ONETEP obtains the same accuracy as conventional cubic-scaling plane wave approaches and offers fast and stable convergence. We expect that calculations with ONETEP have the potential to provide quantitative theoretical predictions for problems involving thousands of atoms such as those often encountered in nanoscience and biophysics.

Bibliography

Skylaris, C.-K., Haynes, P. D., Mostofi, A. A., & Payne, M. C. (2005). Introducing ONETEP: Linear-scaling density functional simulations on parallel computers. The Journal of Chemical Physics, 122(8).

Authors 4

Chris-Kriton Skylaris (first)
Peter D. Haynes (additional)
Arash A. Mostofi (additional)
Mike C. Payne (additional)

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Dates

Type	When
Created	20 years, 6 months ago (Feb. 18, 2005, 6:03 p.m.)
Deposited	2 years ago (Aug. 2, 2023, 2:04 a.m.)
Indexed	1 week, 1 day ago (Aug. 19, 2025, 6:25 a.m.)
Issued	20 years, 6 months ago (Feb. 22, 2005)
Published	20 years, 6 months ago (Feb. 22, 2005)
Published Online	20 years, 6 months ago (Feb. 23, 2005)
Published Print	20 years, 6 months ago (Feb. 22, 2005)

Funders 0

None

BibTeX

@article{Skylaris_2005, title={Introducing <scp>ONETEP</scp>: Linear-scaling density functional simulations on parallel computers}, volume={122}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1839852}, DOI={10.1063/1.1839852}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Skylaris, Chris-Kriton and Haynes, Peter D. and Mostofi, Arash A. and Payne, Mike C.}, year={2005}, month=feb }

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