Imperial College London
Alternate

ProfessorArashMostofi

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 8154a.mostofi Website

 
 
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Location

 

Bessemer B332Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Oliveira:2020:10.1063/5.0012901,
author = {Oliveira, MJT and Papior, N and Pouillon, Y and Blum, V and Artacho, E and Caliste, D and Corsetti, F and Gironcoli, SD and Elena, AM and Garcia, A and Garcia-Suarez, VM and Genovese, L and Huhn, WP and Huhs, G and Kokott, S and Kucukbenli, E and Larsen, AH and Lazzaro, A and Lebedeva, IV and Li, Y and Lopez-Duran, D and Lopez-Tarifa, P and Luders, M and Marques, MAL and Minar, J and Mohr, S and Mostofi, AA and O'Cais, A and Payne, MC and Ruh, T and Smith, DGA and Soler, JM and Strubbe, DA and Tancogne-Dejean, N and Tildesley, D and Torrent, M and Yu, VW-Z},
doi = {10.1063/5.0012901},
journal = {Journal of Chemical Physics},
pages = {024117--1--024117--23},
title = {The CECAM Electronic Structure Library and the modular software development paradigm},
url = {http://dx.doi.org/10.1063/5.0012901},
volume = {153},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - First-principles electronic structure calculations are very widely usedthanks to the many successful software packages available. Their traditionalcoding paradigm is monolithic, i.e., regardless of how modular its internalstructure may be, the code is built independently from others, from thecompiler up, with the exception of linear-algebra and message-passinglibraries. This model has been quite successful for decades. The rapid progressin methodology, however, has resulted in an ever increasing complexity of thoseprograms, which implies a growing amount of replication in coding and in therecurrent re-engineering needed to adapt to evolving hardware architecture. TheElectronic Structure Library (\esl) was initiated by CECAM (European Centre forAtomic and Molecular Calculations) to catalyze a paradigm shift away from themonolithic model and promote modularization, with the ambition to extractcommon tasks from electronic structure programs and redesign them as free,open-source libraries. They include ``heavy-duty'' ones with a high degree ofparallelisation, and potential for adaptation to novel hardware within them,thereby separating the sophisticated computer science aspects of performanceoptimization and re-engineering from the computational science done byscientists when implementing new ideas. It is a community effort, undertaken bydevelopers of various successful codes, now facing the challenges arising inthe new model. This modular paradigm will improve overall coding efficiency andenable specialists (computer scientists or computational scientists) to usetheir skills more effectively. It will lead to a more sustainable and dynamicevolution of software as well as lower barriers to entry for new developers.
AU  - Oliveira,MJT
AU  - Papior,N
AU  - Pouillon,Y
AU  - Blum,V
AU  - Artacho,E
AU  - Caliste,D
AU  - Corsetti,F
AU  - Gironcoli,SD
AU  - Elena,AM
AU  - Garcia,A
AU  - Garcia-Suarez,VM
AU  - Genovese,L
AU  - Huhn,WP
AU  - Huhs,G
AU  - Kokott,S
AU  - Kucukbenli,E
AU  - Larsen,AH
AU  - Lazzaro,A
AU  - Lebedeva,IV
AU  - Li,Y
AU  - Lopez-Duran,D
AU  - Lopez-Tarifa,P
AU  - Luders,M
AU  - Marques,MAL
AU  - Minar,J
AU  - Mohr,S
AU  - Mostofi,AA
AU  - O'Cais,A
AU  - Payne,MC
AU  - Ruh,T
AU  - Smith,DGA
AU  - Soler,JM
AU  - Strubbe,DA
AU  - Tancogne-Dejean,N
AU  - Tildesley,D
AU  - Torrent,M
AU  - Yu,VW-Z
DO  - 10.1063/5.0012901
EP  - 1
PY  - 2020///
SN  - 0021-9606
SP  - 024117
TI  - The CECAM Electronic Structure Library and the modular software development paradigm
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/5.0012901
UR  - http://arxiv.org/abs/2005.05756v1
UR  - https://aip.scitation.org/doi/10.1063/5.0012901
UR  - http://hdl.handle.net/10044/1/80897
VL  - 153
ER  -
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