A Perspective on Sustainable Computational Chemistry Software Development and Integration

Rosa Di Felice; Maricris L. Mayes; Ryan M. Richard; David B. Williams-Young; Garnet Kin-Lic Chan; Wibe A. de Jong; Niranjan Govind; Martin Head-Gordon; Matthew R. Hermes; Karol Kowalski; Xiaosong Li; Hans Lischka; Karl T. Mueller; Erdal Mutlu; Anders M. N. Niklasson; Mark R. Pederson; Bo Peng; Ron Shepard; Edward F. Valeev; Mark van Schilfgaarde; Bess Vlaisavljevich; Theresa L. Windus; Sotiris S. Xantheas; Xing Zhang; Paul M. Zimmerman

doi:10.1021/acs.jctc.3c00419

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A Perspective on Sustainable Computational Chemistry Software Development and Integration

Journal article

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Peer reviewed

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Rosa Di Felice, Maricris L. Mayes, Ryan M. Richard, David B. Williams-Young, Garnet Kin-Lic Chan, Wibe A. de Jong, Niranjan Govind, Martin Head-Gordon, Matthew R. Hermes, Karol Kowalski, …

Journal of chemical theory and computation, Vol.19(20), pp.7056-7076

10/24/2023

DOI: 10.1021/acs.jctc.3c00419

PMCID: PMC10601486

PMID: 37769271

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Abstract

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.

Quantum Electronic Structure

Details

Title: Subtitle: A Perspective on Sustainable Computational Chemistry Software Development and Integration
Creators: Rosa Di Felice - University of Southern California
Maricris L. Mayes - University of Massachusetts Dartmouth
Ryan M. Richard - Ames National Laboratory
David B. Williams-Young - Lawrence Berkeley National Laboratory
Garnet Kin-Lic Chan - California Institute of Technology
Wibe A. de Jong - Lawrence Berkeley National Laboratory
Niranjan Govind - Pacific Northwest National Laboratory
Martin Head-Gordon - Pitzer Center for Theoretical Chemistry, Department of Chemistry
Matthew R. Hermes - University of Chicago
Karol Kowalski - Pacific Northwest National Laboratory
Xiaosong Li - University of Washington
Hans Lischka - Texas Tech University
Karl T. Mueller - Pacific Northwest National Laboratory
Erdal Mutlu - Pacific Northwest National Laboratory
Anders M. N. Niklasson - Los Alamos National Laboratory
Mark R. Pederson - The University of Texas at El Paso
Bo Peng - Pacific Northwest National Laboratory
Ron Shepard - Argonne National Laboratory
Edward F. Valeev - Virginia Tech
Mark van Schilfgaarde - National Laboratory of the Rockies
Bess Vlaisavljevich - University of South Dakota
Theresa L. Windus - Iowa State University
Sotiris S. Xantheas - University of Washington
Xing Zhang - California Institute of Technology
Paul M. Zimmerman - University of Michigan
Resource Type: Journal article
Publication Details: Journal of chemical theory and computation, Vol.19(20), pp.7056-7076
DOI: 10.1021/acs.jctc.3c00419
PMID: 37769271
PMCID: PMC10601486
NLM abbreviation: J Chem Theory Comput
ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society
Language: English
Date published: 10/24/2023
Academic Unit: Chemistry
Record Identifier: 9984618634402771

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