The CECAM electronic structure library and the modular software development paradigm

The Journal of Chemical Physics
Micael J T OliveiraVictor Wen-Zhe Yu

Abstract

First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special issue. The traditional coding paradigm for such packages is monolithic, i.e., regardless of how modular its internal structure may be, the code is built independently from others, essentially from the compiler up, possibly with the exception of linear-algebra and message-passing libraries. This model has endured and been quite successful for decades. The successful evolution of the electronic structure methodology itself, however, has resulted in an increasing complexity and an ever longer list of features expected within all software packages, which implies a growing amount of replication between different packages, not only in the initial coding but, more importantly, every time a code needs to be re-engineered to adapt to the evolution of computer hardware architecture. The Electronic Structure Library (ESL) was initiated by CECAM (the European Centre for Atomic and Molecular Calculations) to catalyze a paradigm shift away from the monolithic model and promote modularization, with the ambition to extract commo...Continue Reading

References

Jan 15, 1995·Physical Review. B, Condensed Matter·P OrdejónM P Grumbach
Sep 1, 2006·The Journal of Chemical Physics·Luigi GenoveseGregory Beylkin
Mar 16, 2007·Physical Review Letters·Christian BrouderNicola Marzari
Jun 15, 2007·The Journal of Physical Chemistry. a·B AradiTh Frauenheim
Aug 11, 2007·The Journal of Chemical Physics·Luigi GenoveseStefan Goedecker
Jul 16, 2008·The Journal of Chemical Physics·Luigi GenoveseReinhold Schneider
Oct 2, 2009·Physical Review Letters·Guillermo Román-Pérez, José M Soler
Feb 25, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·D C LangrethT Thonhauser
May 9, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Xavier AndradeMiguel A L Marques
Jul 14, 2012·Reports on Progress in Physics·D R Bowler, T Miyazaki
Jun 28, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Lin LinLixin He
Nov 20, 2013·Journal of Computational Chemistry·Pablo García-RisueñoAngel Rubio
May 3, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·A MarekH Lederer
May 16, 2015·Reports on Progress in Physics·Kristian BerlandBengt I Lundqvist
Oct 3, 2015·The Journal of Chemical Physics·Wei HuChao Yang
Oct 10, 2015·Physical Review Letters·T ThonhauserP Hyldgaard
Nov 18, 2015·Journal of Chemical Theory and Computation·Anil DamleLexing Ying
Jan 10, 2016·The Journal of Chemical Physics·G FisicaroS Goedecker
Mar 23, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ask Hjorth LarsenKarsten W Jacobsen
May 11, 2017·Journal of Chemical Theory and Computation·Robert M ParrishC David Sherrill
Jun 20, 2017·Journal of Chemical Theory and Computation·Giuseppe FisicaroStefan Goedecker
Sep 6, 2017·Journal of Chemical Theory and Computation·Stephan MohrLuigi Genovese
Oct 25, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·P GiannozziS Baroni
Jan 19, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Laura E RatcliffLuigi Genovese
Jul 16, 2019·Journal of Chemical Theory and Computation·Pedro BorlidoSilvana Botti
Aug 31, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Søren SmidstrupKurt Stokbro
Oct 29, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Giovanni PizziJonathan R Yates

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Citations

Aug 24, 2020·The Journal of Chemical Physics·C David SherrillAngelos Michaelides
Jul 10, 2021·The Journal of Chemical Physics·Julia WestermayrReinhard J Maurer
Sep 3, 2021·The Journal of Chemical Physics·Laurent LemmensGuillaume Acke
Nov 3, 2021·Journal of Chemical Theory and Computation·Xavier AndradeAlfredo A Correa

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