Modular implementation of the linear- and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals
Lebedeva, Irina V. (Institut Català de Nanociència i Nanotecnologia)
Garcia, Alberto (Institut de Ciència de Materials de Barcelona)
Artacho, Emilio (Ikerbasque. Basque Foundation for Science)
Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia)

Date:	2023
Abstract:	We present a code modularization approach to design efficient and massively parallel cubic- and linear-scaling solvers for electronic structure calculations using atomic orbitals. The modular implementation of the orbital minimization method, in which linear algebra and parallelization issues are handled via external libraries, is demonstrated in the SIESTA code. The distributed block compressed sparse row (DBCSR) and scalable linear algebra package (ScaLAPACK) libraries are used for algebraic operations with sparse and dense matrices, respectively. The MatrixSwitch and libOMM libraries, recently developed within the Electronic Structure Library, facilitate switching between different matrix formats and implement the energy minimization. We show results comparing the performance of several cubic-scaling algorithms, and also demonstrate the parallel performance of the linear-scaling solvers, and their supremacy over the cubic-scaling solvers for insulating systems with sizes of several hundreds of atoms.
Grants:	European Commission 824143 Ministerio de Ciencia e Innovación CEX2019-000917-S Agència de Gestió d'Ajuts Universitaris i de Recerca 2021/SGR- 01519 Agencia Estatal de Investigación PGC2018-096955-B-C43 Agencia Estatal de Investigación PGC2018-096955-B-C44 Ministerio de Economía y Competitividad CEX2021-001214-S Ministerio de Ciencia e Innovación CEX2020-001038-M Agencia Estatal de Investigación PID2019-107338RB
Note:	Altres ajuts: Consorci de Serveis Universitaris de Catalunya (RES grant nos. FI-2022-1-0023 and FI-2022-2-0035)
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Published in:	Royal Society Open Science, Vol. 10, Issue 4 (April 2023) , art. 230063, ISSN 2054-5703

DOI: 10.1098/rsos.230063
PMID: 37122948

17 p, 1.8 MB

The record appears in these collections:
Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles