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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Official URL: https://doi.org/10.1007/978-3-030-43229-4_2

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 title	Project leader	Project code	Project type
Transnational Access Programme for a Pan-European Network of HPC Research Infrastructures and Laboratories for scientific computing - HPC-Europa3	UNSPECIFIED	INFRAIA-2016-1-730897	UNSPECIFIED
Svjetlo na molekulama: istraživanje spregnute elektronske i nuklearne dinamike-LightMol	Nađa Došlić	IP-2016-06-1142	HRZZ
DATACROSS - Napredne metode i tehnologije u znanosti o podatcima i kooperativnim sustavima-DATACROSS	Sven Lončarić	KK.01.1.1.01.009	EK
UNSPECIFIED	Enrique S. Quintana-Ortí	TIN2017-82972-R	UNSPECIFIED