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Edoardo Aprà
Researcher at Environmental Molecular Sciences Laboratory
Publications - 124
Citations - 10791
Edoardo Aprà is an academic researcher from Environmental Molecular Sciences Laboratory. The author has contributed to research in topics: Ab initio & Coupled cluster. The author has an hindex of 40, co-authored 119 publications receiving 9487 citations. Previous affiliations of Edoardo Aprà include University of Turin & Virginia Tech.
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Journal ArticleDOI
NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
Marat Valiev,Eric J. Bylaska,Niranjan Govind,Karol Kowalski,T.P. Straatsma,H. J. J. van Dam,Dunyou Wang,Jarek Nieplocha,Edoardo Aprà,Theresa L. Windus,W. A. de Jong +10 more
TL;DR: An overview of NWChem is provided focusing primarily on the core theoretical modules provided by the code and their parallel performance, as well as Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures.
Journal ArticleDOI
High performance computational chemistry: An overview of NWChem a distributed parallel application
Ricky A. Kendall,Edoardo Aprà,David E. Bernholdt,Eric J. Bylaska,Michel Dupuis,George I. Fann,Robert W. Harrison,Jialin Ju,Jeffrey A. Nichols,Jarek Nieplocha,T.P. Straatsma,Theresa L. Windus,Adrian T. Wong +12 more
TL;DR: The design and some implementation details of the overall NWChem architecture facilitates rapid development and portability of fully distributed application modules and shows performance of a few of the modules within NWChem.
Journal ArticleDOI
Ab initio study of MnO and NiO
Journal ArticleDOI
NWChem: Past, present, and future
Edoardo Aprà,Eric J. Bylaska,W. A. de Jong,Niranjan Govind,Karol Kowalski,T. P. Straatsma,Marat Valiev,H. J. J. van Dam,Yuri Alexeev,J. Anchell,V. Anisimov,Fredy W. Aquino,Raymond Atta-Fynn,Jochen Autschbach,Nicholas P. Bauman,Jeffrey C. Becca,David E. Bernholdt,K. Bhaskaran-Nair,Stuart Bogatko,Piotr Borowski,Jeffery S. Boschen,Jiří Brabec,Adam Bruner,Emilie Cauet,Y. Chen,Gennady N. Chuev,Christopher J. Cramer,Jeff Daily,M. J. O. Deegan,Thom H. Dunning,Michel Dupuis,Kenneth G. Dyall,George I. Fann,Sean A. Fischer,Alexandr Fonari,Herbert A. Früchtl,Laura Gagliardi,Jorge Garza,Nitin A. Gawande,Soumen Ghosh,Kurt R. Glaesemann,Andreas W. Götz,Jeff R. Hammond,Volkhard Helms,Eric D. Hermes,Kimihiko Hirao,So Hirata,Mathias Jacquelin,Lasse Jensen,Benny G. Johnson,Hannes Jónsson,Ricky A. Kendall,Michael Klemm,Rika Kobayashi,V. Konkov,Sriram Krishnamoorthy,M. Krishnan,Zijing Lin,Roberto D. Lins,Rik J. Littlefield,Andrew J. Logsdail,Kenneth Lopata,Wan Yong Ma,Aleksandr V. Marenich,J. Martin del Campo,Daniel Mejía-Rodríguez,Justin E. Moore,Jonathan M. Mullin,Takahito Nakajima,Daniel R. Nascimento,Jeffrey A. Nichols,P. J. Nichols,J. Nieplocha,Alberto Otero-de-la-Roza,Bruce J. Palmer,Ajay Panyala,T. Pirojsirikul,Bo Peng,Roberto Peverati,Jiri Pittner,L. Pollack,Ryan M. Richard,P. Sadayappan,George C. Schatz,William A. Shelton,Daniel W. Silverstein,D. M. A. Smith,Thereza A. Soares,Duo Song,Marcel Swart,H. L. Taylor,G. S. Thomas,Vinod Tipparaju,Donald G. Truhlar,Kiril Tsemekhman,T. Van Voorhis,Álvaro Vázquez-Mayagoitia,Prakash Verma,Oreste Villa,Abhinav Vishnu,Konstantinos D. Vogiatzis,Dunyou Wang,John H. Weare,Mark J. Williamson,Theresa L. Windus,Krzysztof Wolinski,A. T. Wong,Qin Wu,Chan-Shan Yang,Q. Yu,Martin Zacharias,Zhiyong Zhang,Yan Zhao,Robert W. Harrison +113 more
TL;DR: The NWChem computational chemistry suite is reviewed, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.
Journal ArticleDOI
Advances, Applications and Performance of the Global Arrays Shared Memory Programming Toolkit
Jarek Nieplocha,Bruce J. Palmer,Vinod Tipparaju,Manojkumar Krishnan,Harold E. Trease,Edoardo Aprà +5 more
TL;DR: Compatibility of GA with MPI enables the programmer to take advatage of the existing MPI software/libraries when available and appropriate, and demonstrates the attractiveness of using higher level abstractions to write parallel code.