A Perspective on Sustainable Computational Chemistry Software Development and Integration

Rosa Di Felice^{1

2}, Maricris L Mayes³, Ryan M Richard⁴, David B Williams-Young⁵, Garnet Kin-Lic Chan⁶, Wibe A de Jong⁵, Niranjan Govind⁷, Martin Head-Gordon⁸, Matthew R Hermes⁹, Karol Kowalski⁷, Xiaosong Li¹⁰, Hans Lischka¹¹, Karl T Mueller¹², Erdal Mutlu¹³, Anders M N Niklasson¹⁴, Mark R Pederson¹⁵, Bo Peng⁷, Ron Shepard¹⁶, Edward F Valeev¹⁷, Mark van Schilfgaarde¹⁸, Bess Vlaisavljevich¹⁹, Theresa L Windus²⁰, Sotiris S Xantheas^{10

21}, Xing Zhang⁶, Paul M Zimmerman²²

Affiliations

¹ Departments of Physics and Astronomy and Quantitative and Computational Biology, University of Southern California, Los Angeles, California 90089, United States.
² CNR-NANO Modena, Modena 41125, Italy.
³ Department of Chemistry and Biochemistry, University of Massachusetts Dartmouth, North Dartmouth, Massachusetts 02747, United States.
⁴ Ames Laboratory, Ames, Iowa 50011, United States.
⁵ Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
⁶ Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States.
⁷ Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
⁸ Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.
⁹ Department of Chemistry, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
¹⁰ Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.
¹¹ Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, United States.
¹² Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
¹³ Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
¹⁴ Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
¹⁵ Department of Physics, The University of Texas at El Paso, El Paso, Texas 79968, United States.
¹⁶ Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
¹⁷ Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States.
¹⁸ National Renewable Energy Laboratory, Golden, Colorado 80401, United States.
¹⁹ Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United States.
²⁰ Department of Chemistry, Iowa State University and Ames Laboratory, Ames, Iowa 50011, United States.
²¹ Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
²² Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.

PMID: 37769271
PMCID: PMC10601486
DOI: 10.1021/acs.jctc.3c00419

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Rosa Di Felice et al. J Chem Theory Comput. 2023.

. 2023 Oct 24;19(20):7056-7076.

doi: 10.1021/acs.jctc.3c00419. Epub 2023 Sep 28.

Authors

Affiliations

¹ Departments of Physics and Astronomy and Quantitative and Computational Biology, University of Southern California, Los Angeles, California 90089, United States.
² CNR-NANO Modena, Modena 41125, Italy.
³ Department of Chemistry and Biochemistry, University of Massachusetts Dartmouth, North Dartmouth, Massachusetts 02747, United States.
⁴ Ames Laboratory, Ames, Iowa 50011, United States.
⁵ Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
⁶ Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States.
⁷ Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
⁸ Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.
⁹ Department of Chemistry, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
¹⁰ Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.
¹¹ Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, United States.
¹² Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
¹³ Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
¹⁴ Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
¹⁵ Department of Physics, The University of Texas at El Paso, El Paso, Texas 79968, United States.
¹⁶ Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
¹⁷ Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States.
¹⁸ National Renewable Energy Laboratory, Golden, Colorado 80401, United States.
¹⁹ Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United States.
²⁰ Department of Chemistry, Iowa State University and Ames Laboratory, Ames, Iowa 50011, United States.
²¹ Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
²² Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.

PMID: 37769271
PMCID: PMC10601486
DOI: 10.1021/acs.jctc.3c00419

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.

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Conflict of interest statement

The authors declare no competing financial interest.

Figures

**Figure 1**
Visualization of layers of scientific challenges. The central core contains fundamental challenges based on the chemical elements that compose target systems, which determine their computational complexity. These core pillars are articulated in the Scientific Challenges and Discoveries section. The intermediate layer contains transversal issues to all pillars of different origins ranging from the quantum mechanical nature of the problems to the emergence of disruptive new technologies. The outer circle illustrates examples of challenging systems and problems from the recent scientific literature.

**Figure 2**
A “connected diagram” illustrates the hierarchy of methods and synergies between various formulations toward providing the required accuracy level for the ever-growing complexity and size of outstanding chemical problems.

**Figure 3**
Schematic representation of the interdependencies between various theoretical formulations and software components needed for modern-era computational chemistry.

**Figure 4**
A “word web” highlighting the many considerations that go into designing, writing, and stewarding sustainable software.

See this image and copyright information in PMC

References

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A Perspective on Sustainable Computational Chemistry Software Development and Integration

Affiliations

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Authors

Affiliations

Abstract

Conflict of interest statement

Figures

References

LinkOut - more resources

Full Text Sources