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Advanced concepts in electronic structure (ACES) software programs
Ajith Perera1, Rodney J Bartlett1, Beverly A Sanders2
1Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32605, USA.
The Journal of Chemical Physics
|May 17, 2020
Summary
The Advanced Concepts in Electronic Structure (ACES) programs offer free, powerful computational tools for coupled cluster and many-body perturbation theory. These programs, including ACES II, III, and Aces4, are available for diverse research needs.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Electronic Structure Theory
Background:
- The Bartlett research group at the University of Florida developed the Advanced Concepts in Electronic Structure (ACES) programs.
- These programs are essential tools for advanced computational chemistry research.
Purpose of the Study:
- To provide an overview of the ACES program suite.
- To detail the features and capabilities of ACES II, ACES III, and Aces4.
- To document benchmark results for performance evaluation.
Main Methods:
- Overview of ACES II (serial) and ACES III/Aces4 (massively parallel).
- Focus on implementations of coupled cluster theory.
- Focus on implementations of many-body perturbation theory.
Main Results:
- All ACES programs are publicly available free of charge.
- The ACES suite offers a range of functionalities for electronic structure calculations.
- Benchmark results demonstrate the performance of the ACES programs.
Conclusions:
- The ACES programs provide robust and accessible computational resources for the quantum chemistry community.
- The availability and features of ACES facilitate advanced research in coupled cluster and many-body perturbation theory.
- The documented benchmarks support the utility and efficiency of these electronic structure programs.
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