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 -