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NWChem: Past, present, and future
E Aprà1, E J Bylaska1, W A de Jong2
1Pacific Northwest National Laboratory, Richland, Washington 99352, USA.
The Journal of Chemical Physics
|May 17, 2020
Summary
NWChem is a computational chemistry suite that leverages advanced parallel algorithms and increased computing power to model complex chemical and material processes. It provides predictive tools for electronic structure and atomistic properties in molecular and condensed phase systems.
Area of Science:
- Computational chemistry
- Materials science
- Quantum chemistry
Background:
- Computational chemistry packages have transformed chemical and materials science.
- Electronic structure packages utilize first-principle methods for complex process modeling.
- Advances in computing power enable sophisticated many-body techniques for electron correlation.
Purpose of the Study:
- To review the NWChem computational chemistry suite.
- To detail its history, design, and parallel tools.
- To outline current capabilities, outreach, and future outlook.
Main Methods:
- Review of the NWChem software suite.
- Discussion of parallel algorithms for electronic structure methods.
- Examination of many-body techniques for correlated electron behavior.
Main Results:
- NWChem offers a comprehensive suite for computational chemistry.
- Its design incorporates advanced parallel tools to handle computational scaling.
- The software supports various levels of theory for molecular and condensed phase systems.
Conclusions:
- NWChem is a significant tool in computational chemistry and materials science.
- Its development is driven by advances in computing and parallel algorithms.
- The suite continues to evolve with a focus on predictive modeling of chemical and material properties.
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