A Perspective on Sustainable Computational Chemistry Software Development and Integration

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

doi:10.1021/acs.jctc.3c00419

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Rosa Di Felice
, Maricris Mayes
, Ryan Richard
, David Williams-Young
, Garnet Chan
, Wibe de Jong
, Niranjan Govind
, Martin Head-Gordon
, Matthew Hermes
, Karol Kowalski
, Xiaosong Li
, Hans Lischka
, Karl Mueller
, Erdal Mutlu
, Anders Niklasson
, Mark Pederson
, Bo Peng
, Ron Shepard
, Edward Valeev
, Mark van Schilfgaarde

Bess Vlaisavljevich, Theresa Windus, Sotiris Xantheas, Xing Zhang, Paul Zimmerman

Materials, Chemical, and Computational Science

University of Southern California
University of Massachusetts Dartmouth
Ames Laboratory
Lawrence Berkeley National Laboratory
California Institute of Technology
Pacific Northwest National Laboratory
University of California at Berkeley
The University of Chicago
University of Washington
Texas Tech University
Los Alamos National Laboratory
University of Texas at El Paso
Argonne National Laboratory
Virginia Tech
University of South Dakota
Iowa State University
University of Michigan, Ann Arbor

Research output: Contribution to journal › Article › peer-review

40 Scopus Citations

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.

Original language	American English
Pages (from-to)	7056-7076
Number of pages	21
Journal	Journal of Chemical Theory and Computation
Volume	19
Issue number	20
DOIs	https://doi.org/10.1021/acs.jctc.3c00419
State	Published - 2023

NLR Publication Number

NREL/JA-5F00-87507

Keywords

computational paradigms
computational quantum chemistry
exascale
exascale technologies
next-generation science
quantum chemistry
software infrastructure

Access to Document

10.1021/acs.jctc.3c00419

Cite this

Di Felice, R., Mayes, M., Richard, R., Williams-Young, D., Chan, G., de Jong, W., Govind, N., Head-Gordon, M., Hermes, M., Kowalski, K., Li, X., Lischka, H., Mueller, K., Mutlu, E., Niklasson, A., Pederson, M., Peng, B., Shepard, R., Valeev, E., ... Zimmerman, P. (2023). A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of Chemical Theory and Computation, 19(20), 7056-7076. https://doi.org/10.1021/acs.jctc.3c00419

@article{d254e11401d0448da941145eff64afd8,

title = "A Perspective on Sustainable Computational Chemistry Software Development and Integration",

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.",

keywords = "computational paradigms, computational quantum chemistry, exascale, exascale technologies, next-generation science, quantum chemistry, software infrastructure",

author = "\{Di Felice\}, Rosa and Maricris Mayes and Ryan Richard and David Williams-Young and Garnet Chan and \{de Jong\}, Wibe and Niranjan Govind and Martin Head-Gordon and Matthew Hermes and Karol Kowalski and Xiaosong Li and Hans Lischka and Karl Mueller and Erdal Mutlu and Anders Niklasson and Mark Pederson and Bo Peng and Ron Shepard and Edward Valeev and \{van Schilfgaarde\}, Mark and Bess Vlaisavljevich and Theresa Windus and Sotiris Xantheas and Xing Zhang and Paul Zimmerman",

year = "2023",

doi = "10.1021/acs.jctc.3c00419",

language = "American English",

volume = "19",

pages = "7056--7076",

journal = "Journal of Chemical Theory and Computation",

issn = "1549-9618",

publisher = "American Chemical Society",

number = "20",

}

Di Felice, R, Mayes, M, Richard, R, Williams-Young, D, Chan, G, de Jong, W, Govind, N, Head-Gordon, M, Hermes, M, Kowalski, K, Li, X, Lischka, H, Mueller, K, Mutlu, E, Niklasson, A, Pederson, M, Peng, B, Shepard, R, Valeev, E, van Schilfgaarde, M, Vlaisavljevich, B, Windus, T, Xantheas, S, Zhang, X & Zimmerman, P 2023, 'A Perspective on Sustainable Computational Chemistry Software Development and Integration', Journal of Chemical Theory and Computation, vol. 19, no. 20, pp. 7056-7076. https://doi.org/10.1021/acs.jctc.3c00419

TY - JOUR

T1 - A Perspective on Sustainable Computational Chemistry Software Development and Integration

AU - Di Felice, Rosa

AU - Mayes, Maricris

AU - Richard, Ryan

AU - Williams-Young, David

AU - Chan, Garnet

AU - de Jong, Wibe

AU - Govind, Niranjan

AU - Head-Gordon, Martin

AU - Hermes, Matthew

AU - Kowalski, Karol

AU - Li, Xiaosong

AU - Lischka, Hans

AU - Mueller, Karl

AU - Mutlu, Erdal

AU - Niklasson, Anders

AU - Pederson, Mark

AU - Peng, Bo

AU - Shepard, Ron

AU - Valeev, Edward

AU - van Schilfgaarde, Mark

AU - Vlaisavljevich, Bess

AU - Windus, Theresa

AU - Xantheas, Sotiris

AU - Zhang, Xing

AU - Zimmerman, Paul

PY - 2023

Y1 - 2023

N2 - 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.

AB - 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.

KW - computational paradigms

KW - computational quantum chemistry

KW - exascale

KW - exascale technologies

KW - next-generation science

KW - quantum chemistry

KW - software infrastructure

U2 - 10.1021/acs.jctc.3c00419

DO - 10.1021/acs.jctc.3c00419

M3 - Article

SN - 1549-9618

VL - 19

SP - 7056

EP - 7076

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 20

ER -

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Abstract

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Keywords

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