NWChem: Recent and Ongoing Developments.

Autor: Mejia-Rodriguez D; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Aprà E; Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Autschbach J; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States., Bauman NP; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Bylaska EJ; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Govind N; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Hammond JR; Accelerated Computing, NVIDIA Helsinki Oy, Porkkalankatu 1, 00180 Helsinki, Finland., Kowalski K; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Kunitsa A; Zapata Computing, Inc., 100 Federal Street, Boston, Massachusetts 02110, United States., Panyala A; Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Peng B; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Rehr JJ; Department of Physics, University of Washington, Seattle, Washington 98195, United States., Song H; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Tretiak S; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.; Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Valiev M; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Vila FD; Department of Physics, University of Washington, Seattle, Washington 98195, United States.
Jazyk: angličtina
Zdroj: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Oct 24; Vol. 19 (20), pp. 7077-7096. Date of Electronic Publication: 2023 Jul 17.
DOI: 10.1021/acs.jctc.3c00421
Abstrakt: This paper summarizes developments in the NWChem computational chemistry suite since the last major release (NWChem 7.0.0). Specifically, we focus on functionality, along with input blocks, that is accessible in the current stable release (NWChem 7.2.0) and in the "master" development branch, interfaces to quantum computing simulators, interfaces to external libraries, the NWChem github repository, and containerization of NWChem executable images. Some ongoing developments that will be available in the near future are also discussed.
Databáze: MEDLINE