Code interoperability extends the scope of quantum simulations

Abstract The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first principles methods, coupled to appropriate...

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Autores principales:	Marco Govoni, Jonathan Whitmer, Juan de Pablo, Francois Gygi, Giulia Galli
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/0821de065154497f9b1b114169a8d02c
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spelling	oai:doaj.org-article:0821de065154497f9b1b114169a8d02c2021-12-02T10:54:13ZCode interoperability extends the scope of quantum simulations10.1038/s41524-021-00501-z2057-3960https://doaj.org/article/0821de065154497f9b1b114169a8d02c2021-02-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00501-zhttps://doaj.org/toc/2057-3960Abstract The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first principles methods, coupled to appropriate dynamical descriptions of matter and advanced sampling techniques, in order to capture all the relevant length and time scales of importance to the materials’ performance. It is thus essential to build simple, streamlined computational schemes for the prediction and design of multiple properties of broad classes of materials, by developing interoperable codes which can be efficiently coupled to each other to perform complex tasks. We discuss the use of interoperable codes to simulate the structural and spectroscopic characterization of materials, including chemical reactions for catalysis, the description of defects for quantum information science, and heat and charge transport.Marco GovoniJonathan WhitmerJuan de PabloFrancois GygiGiulia GalliNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Marco Govoni Jonathan Whitmer Juan de Pablo Francois Gygi Giulia Galli Code interoperability extends the scope of quantum simulations
description	Abstract The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first principles methods, coupled to appropriate dynamical descriptions of matter and advanced sampling techniques, in order to capture all the relevant length and time scales of importance to the materials’ performance. It is thus essential to build simple, streamlined computational schemes for the prediction and design of multiple properties of broad classes of materials, by developing interoperable codes which can be efficiently coupled to each other to perform complex tasks. We discuss the use of interoperable codes to simulate the structural and spectroscopic characterization of materials, including chemical reactions for catalysis, the description of defects for quantum information science, and heat and charge transport.
format	article
author	Marco Govoni Jonathan Whitmer Juan de Pablo Francois Gygi Giulia Galli
author_facet	Marco Govoni Jonathan Whitmer Juan de Pablo Francois Gygi Giulia Galli
author_sort	Marco Govoni
title	Code interoperability extends the scope of quantum simulations
title_short	Code interoperability extends the scope of quantum simulations
title_full	Code interoperability extends the scope of quantum simulations
title_fullStr	Code interoperability extends the scope of quantum simulations
title_full_unstemmed	Code interoperability extends the scope of quantum simulations
title_sort	code interoperability extends the scope of quantum simulations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/0821de065154497f9b1b114169a8d02c
work_keys_str_mv	AT marcogovoni codeinteroperabilityextendsthescopeofquantumsimulations AT jonathanwhitmer codeinteroperabilityextendsthescopeofquantumsimulations AT juandepablo codeinteroperabilityextendsthescopeofquantumsimulations AT francoisgygi codeinteroperabilityextendsthescopeofquantumsimulations AT giuliagalli codeinteroperabilityextendsthescopeofquantumsimulations
_version_	1718396450588590080

Code interoperability extends the scope of quantum simulations

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