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

Davidović, Davor; Quintana-Ortí, Enrique S. (2020) Structure-Aware Calculation of Many-Electron Wave Function Overlaps on Multicore Processors. In: Wyrzykowski, Roman; Deelman, Eva; Dongarra, Jack; Karczewski, Konrad, (eds.) LNCS 12043: Parallel Processing and Applied Mathematics. pp. 13-24 .

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Abstract

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.

Item Type: Conference or workshop item published in conference proceedings (UNSPECIFIED)
Uncontrolled Keywords: Wave functions ; LU factorization ; Multicore processors
Subjects: NATURAL SCIENCES > Mathematics > Algebra
TECHNICAL SCIENCES > Computing > Process Computing
Divisions: Center for Informatics and Computing
Projects:
Project titleProject leaderProject codeProject type
Transnational Access Programme for a Pan-European Network of HPC Research Infrastructures and Laboratories for scientific computing - HPC-Europa3UNSPECIFIEDINFRAIA-2016-1-730897UNSPECIFIED
Svjetlo na molekulama: istraživanje spregnute elektronske i nuklearne dinamike-LightMolNađa DošlićIP-2016-06-1142HRZZ
DATACROSS - Napredne metode i tehnologije u znanosti o podatcima i kooperativnim sustavima-DATACROSSSven LončarićKK.01.1.1.01.009EK
UNSPECIFIEDEnrique S. Quintana-OrtíTIN2017-82972-RUNSPECIFIED
Depositing User: Davor Davidović
Date Deposited: 31 Mar 2020 13:42
Last Modified: 31 Mar 2020 13:42
URI: http://fulir.irb.hr/id/eprint/5415
DOI: 10.1007/978-3-030-43229-4_2

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