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Pregled bibliografske jedinice broj: 1055161

Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors

Davidović, Davor; Quintana-Ortí, Enrique S.
Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors // LNCS 12043: Parallel Processing and Applied Mathematics / Wyrzykowski, Roman ; Deelman, Eva ; Dongarra, Jack ; Karczewski, Konrad (ur.).
Białystok, Poljska: Springer, 2020. str. 13-24 doi:10.1007/978-3-030-43229-4_2 (predavanje, međunarodna recenzija, cjeloviti rad (in extenso), znanstveni)

CROSBI ID: 1055161 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors

Autori
Davidović, Davor ; Quintana-Ortí, Enrique S.

Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni

Izvornik
LNCS 12043: Parallel Processing and Applied Mathematics / Wyrzykowski, Roman ; Deelman, Eva ; Dongarra, Jack ; Karczewski, Konrad - : Springer, 2020, 13-24

ISBN
978-3-030-43228-7

Skup
13th International Conference on Parallel Processing and Applied Mathematics

Mjesto i datum
Białystok, Poljska, 08.09.2019. - 11.09.2019

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Wave functions ; LU factorization ; Multicore processors

Sažetak
We introduce a new algorithm that exploits the relationship between the determinants of a sequence of matrices that appear in the calculation of many-electron wave function overlaps, yielding a considerable reduction of the theoretical cost. The resulting enhanced algorithm is embarrassingly parallel and our comparison against the (embarrassingly parallel version of) original algorithm, on a computer node with 40 physical cores, shows acceleration factors which are close to 7 for the largest problems, consistent with the theoretical difference.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Računarstvo



POVEZANOST RADA

Projekti:
KK.01.1.1.01.0009 - Napredne metode i tehnologije u znanosti o podatcima i kooperativnim sustavima (EK )
INFRAIA-2016-1-730897
HRZZ IP-2016-06-1142
TIN2017-82972-R

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Davor Davidović (autor)

Poveznice na cjeloviti tekst rada:

doi link.springer.com doi.org

Citiraj ovu publikaciju:

Davidović, Davor; Quintana-Ortí, Enrique S.
Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors // LNCS 12043: Parallel Processing and Applied Mathematics / Wyrzykowski, Roman ; Deelman, Eva ; Dongarra, Jack ; Karczewski, Konrad (ur.).
Białystok, Poljska: Springer, 2020. str. 13-24 doi:10.1007/978-3-030-43229-4_2 (predavanje, međunarodna recenzija, cjeloviti rad (in extenso), znanstveni)
Davidović, D. & Quintana-Ortí, E. (2020) Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors. U: Wyrzykowski, R., Deelman, E., Dongarra, J. & Karczewski, K. (ur.)LNCS 12043: Parallel Processing and Applied Mathematics doi:10.1007/978-3-030-43229-4_2.
@article{article, author = {Davidovi\'{c}, Davor and Quintana-Ort\'{\i}, Enrique S.}, year = {2020}, pages = {13-24}, DOI = {10.1007/978-3-030-43229-4\_2}, keywords = {Wave functions, LU factorization, Multicore processors}, doi = {10.1007/978-3-030-43229-4\_2}, isbn = {978-3-030-43228-7}, title = {Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors}, keyword = {Wave functions, LU factorization, Multicore processors}, publisher = {Springer}, publisherplace = {Bia\lystok, Poljska} }
@article{article, author = {Davidovi\'{c}, Davor and Quintana-Ort\'{\i}, Enrique S.}, year = {2020}, pages = {13-24}, DOI = {10.1007/978-3-030-43229-4\_2}, keywords = {Wave functions, LU factorization, Multicore processors}, doi = {10.1007/978-3-030-43229-4\_2}, isbn = {978-3-030-43228-7}, title = {Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors}, keyword = {Wave functions, LU factorization, Multicore processors}, publisher = {Springer}, publisherplace = {Bia\lystok, Poljska} }

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