Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors (CROSBI ID 689156)
Prilog sa skupa u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Davidović, Davor ; Quintana-Ortí, Enrique S.
engleski
Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors
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.
Wave functions ; LU factorization ; Multicore processors
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Podaci o prilogu
13-24.
2020.
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objavljeno
10.1007/978-3-030-43229-4_2
Podaci o matičnoj publikaciji
Lecture notes in computer science
Wyrzykowski, Roman ; Deelman, Eva ; Dongarra, Jack ; Karczewski, Konrad
Springer
978-3-030-43228-7
0302-9743
Podaci o skupu
Nepoznat skup
predavanje
29.02.1904-29.02.2096
