hrvatski jezikClear Cookie - decide language by browser settings

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 .

PDF - Accepted Version - article
Download (364kB) | Preview


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
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.
UNSPECIFIEDEnrique S. Quintana-OrtíTIN2017-82972-RUNSPECIFIED
Depositing User: Davor Davidović
Date Deposited: 31 Mar 2020 13:42
DOI: 10.1007/978-3-030-43229-4_2

Actions (login required)

View Item View Item


Downloads per month over past year

Increase Font
Decrease Font
Dyslexic Font