A Perspective on Sustainable Computational Chemistry Software Development and Integration

Creators: Di Felice, Rosa; Mayes, Maricris L.; Richard, Ryan M.; Williams-Young, David B.; Chan, Garnet Kin-Lic¹; 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.

1. California Institute of Technology

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.

Acknowledgement

This article is part of the Electronic Structure Theory Packages of Today and Tomorrow special issue.

This article evolved from discussions at the "Sustainable Computational Chemistry Software Development and Integration" meeting held in November 2022 in Seattle, Washington, USA. The authors are indebted to the agencies and programs responsible for funding their individual research efforts, without which this article would not have been possible. The authors hope that this paper provides a viewpoint, that can contribute to the ongoing and pressing discussions on the future of computational chemistry software and its integration with emerging technologies to enable new scientific advances. The Computational and Theoretical Chemistry Institute (CTCI) at PNNL is also gratefully acknowledged.

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