A Perspective on Sustainable Computational Chemistry Software Development and Integration

[Image: see text] The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new comp...

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Autores principales: Di Felice, Rosa, Mayes, Maricris L., Richard, Ryan M., Williams-Young, David B., Chan, Garnet Kin-Lic, de Jong, Wibe A., Govind, Niranjan, Head-Gordon, Martin, Hermes, Matthew R., Kowalski, Karol, Li, Xiaosong, Lischka, Hans, Mueller, Karl T., Mutlu, Erdal, Niklasson, Anders M. N., Pederson, Mark R., Peng, Bo, Shepard, Ron, Valeev, Edward F., van Schilfgaarde, Mark, Vlaisavljevich, Bess, Windus, Theresa L., Xantheas, Sotiris S., Zhang, Xing, Zimmerman, Paul M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10601486/
https://www.ncbi.nlm.nih.gov/pubmed/37769271
http://dx.doi.org/10.1021/acs.jctc.3c00419
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author Di Felice, Rosa
Mayes, Maricris L.
Richard, Ryan M.
Williams-Young, David B.
Chan, Garnet Kin-Lic
de Jong, Wibe A.
Govind, Niranjan
Head-Gordon, Martin
Hermes, Matthew R.
Kowalski, Karol
Li, Xiaosong
Lischka, Hans
Mueller, Karl T.
Mutlu, Erdal
Niklasson, Anders M. N.
Pederson, Mark R.
Peng, Bo
Shepard, Ron
Valeev, Edward F.
van Schilfgaarde, Mark
Vlaisavljevich, Bess
Windus, Theresa L.
Xantheas, Sotiris S.
Zhang, Xing
Zimmerman, Paul M.
author_facet Di Felice, Rosa
Mayes, Maricris L.
Richard, Ryan M.
Williams-Young, David B.
Chan, Garnet Kin-Lic
de Jong, Wibe A.
Govind, Niranjan
Head-Gordon, Martin
Hermes, Matthew R.
Kowalski, Karol
Li, Xiaosong
Lischka, Hans
Mueller, Karl T.
Mutlu, Erdal
Niklasson, Anders M. N.
Pederson, Mark R.
Peng, Bo
Shepard, Ron
Valeev, Edward F.
van Schilfgaarde, Mark
Vlaisavljevich, Bess
Windus, Theresa L.
Xantheas, Sotiris S.
Zhang, Xing
Zimmerman, Paul M.
author_sort Di Felice, Rosa
collection PubMed
description [Image: see text] The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.
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spelling pubmed-106014862023-10-27 A Perspective on Sustainable Computational Chemistry Software Development and Integration Di Felice, Rosa Mayes, Maricris L. Richard, Ryan M. Williams-Young, David B. Chan, Garnet Kin-Lic de Jong, Wibe A. Govind, Niranjan Head-Gordon, Martin Hermes, Matthew R. Kowalski, Karol Li, Xiaosong Lischka, Hans Mueller, Karl T. Mutlu, Erdal Niklasson, Anders M. N. Pederson, Mark R. Peng, Bo Shepard, Ron Valeev, Edward F. van Schilfgaarde, Mark Vlaisavljevich, Bess Windus, Theresa L. Xantheas, Sotiris S. Zhang, Xing Zimmerman, Paul M. J Chem Theory Comput [Image: see text] The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries. American Chemical Society 2023-09-28 /pmc/articles/PMC10601486/ /pubmed/37769271 http://dx.doi.org/10.1021/acs.jctc.3c00419 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Di Felice, Rosa
Mayes, Maricris L.
Richard, Ryan M.
Williams-Young, David B.
Chan, Garnet Kin-Lic
de Jong, Wibe A.
Govind, Niranjan
Head-Gordon, Martin
Hermes, Matthew R.
Kowalski, Karol
Li, Xiaosong
Lischka, Hans
Mueller, Karl T.
Mutlu, Erdal
Niklasson, Anders M. N.
Pederson, Mark R.
Peng, Bo
Shepard, Ron
Valeev, Edward F.
van Schilfgaarde, Mark
Vlaisavljevich, Bess
Windus, Theresa L.
Xantheas, Sotiris S.
Zhang, Xing
Zimmerman, Paul M.
A Perspective on Sustainable Computational Chemistry Software Development and Integration
title A Perspective on Sustainable Computational Chemistry Software Development and Integration
title_full A Perspective on Sustainable Computational Chemistry Software Development and Integration
title_fullStr A Perspective on Sustainable Computational Chemistry Software Development and Integration
title_full_unstemmed A Perspective on Sustainable Computational Chemistry Software Development and Integration
title_short A Perspective on Sustainable Computational Chemistry Software Development and Integration
title_sort perspective on sustainable computational chemistry software development and integration
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10601486/
https://www.ncbi.nlm.nih.gov/pubmed/37769271
http://dx.doi.org/10.1021/acs.jctc.3c00419
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