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

Research output: Contribution to journalArticlepeer-review

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 languageAmerican English
Pages (from-to)7056-7076
Number of pages21
JournalJournal of Chemical Theory and Computation
Volume19
Issue number20
DOIs
StatePublished - 2023

NREL Publication Number

  • NREL/JA-5F00-87507

Keywords

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

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