NWChem: Recent and Ongoing Developments

Daniel Mejia-Rodriguez; Edoardo Aprà; Jochen Autschbach; Nicholas P Bauman; Eric J Bylaska; Niranjan Govind; Jeff R Hammond; Karol Kowalski; Alexander Kunitsa; Ajay Panyala; Bo Peng; John J Rehr; Huajing Song; Sergei Tretiak; Marat Valiev; Fernando D Vila

doi:10.1021/acs.jctc.3c00421

NWChem: Recent and Ongoing Developments

J Chem Theory Comput. 2023 Oct 24;19(20):7077-7096. doi: 10.1021/acs.jctc.3c00421. Epub 2023 Jul 17.

Authors

Daniel Mejia-Rodriguez¹, Edoardo Aprà², Jochen Autschbach³, Nicholas P Bauman¹, Eric J Bylaska¹, Niranjan Govind¹, Jeff R Hammond⁴, Karol Kowalski¹, Alexander Kunitsa⁵, Ajay Panyala⁶, Bo Peng¹, John J Rehr⁷, Huajing Song⁸, Sergei Tretiak^{8

9}, Marat Valiev¹, Fernando D Vila⁷

Affiliations

¹ Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
² Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
³ Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.
⁴ Accelerated Computing, NVIDIA Helsinki Oy, Porkkalankatu 1, 00180 Helsinki, Finland.
⁵ Zapata Computing, Inc., 100 Federal Street, Boston, Massachusetts 02110, United States.
⁶ Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
⁷ Department of Physics, University of Washington, Seattle, Washington 98195, United States.
⁸ Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
⁹ Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

PMID: 37458314
DOI: 10.1021/acs.jctc.3c00421

Abstract

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.