GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions.

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• Accurate electronic structure calculations are crucial for understanding molecular behavior.
• Nonorthogonal configuration interaction (CI) methods offer a robust approach for complex systems.
• Scaling these methods to large molecular assemblies presents significant computational challenges.

Purpose of the Study:

• To introduce GronOR, a novel program package for nonorthogonal configuration interaction (CI) calculations.
• To detail the implementation strategy for high-performance computing environments.
• To present the performance characteristics of the GronOR package.

Main Methods:

• Development of an efficient implementation of nonorthogonal CI methodologies.
• Leveraging massively parallel supercomputer architectures and accelerator technologies.
• Incorporating strategies for fault resiliency and heterogeneous computing.

Main Results:

• GronOR effectively handles the computational complexity of nonorthogonal CI for large molecular systems.
• The package demonstrates strong performance on large-scale supercomputers.
• GronOR also shows efficient performance on smaller clusters and workstations for less demanding systems.

Conclusions:

• GronOR provides a powerful and accessible tool for advanced electronic structure calculations.
• The software's design facilitates efficient computation on diverse high-performance computing architectures.
• GronOR is available as open source, promoting wider scientific adoption and research.