NWChem: Recent and Ongoing Developments
Daniel Mejia-Rodriguez1, Edoardo Aprà2, Jochen Autschbach3
1Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
Journal of Chemical Theory and Computation
|July 17, 2023
Summary
This paper details recent advancements in the NWChem computational chemistry suite, covering new features and interfaces. It highlights improvements in quantum computing integration and software accessibility for researchers.
Area of Science:
- Computational Chemistry
- Quantum Computing Simulation
Background:
- NWChem is a widely used open-source computational chemistry software package.
- Continuous development is essential for maintaining cutting-edge capabilities in computational chemistry.
Purpose of the Study:
- To summarize recent developments in the NWChem computational chemistry suite.
- To highlight new functionalities and improvements in the latest stable release (NWChem 7.2.0) and development branch.
- To discuss integration with quantum computing simulators and external libraries.
Main Methods:
- Review of NWChem 7.2.0 and master branch functionalities.
- Description of interfaces to quantum computing simulators.
- Overview of NWChem's GitHub repository and containerization efforts.
Main Results:
- New functionalities and input block enhancements are available in NWChem 7.2.0.
- Interfaces for quantum computing simulators and external libraries have been developed.
- NWChem is now accessible via containerization and a public GitHub repository.
Conclusions:
- The NWChem suite has seen significant development, enhancing its capabilities and accessibility.
- Future developments promise further integration with emerging computational paradigms.
- These advancements support broader adoption and application in computational chemistry research.
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