An efficient and universal parallel algorithm for high-dimensional quantum dynamics in poly-atomic reactions

Area of Science:

• Computational Chemistry
• Quantum Dynamics
• Chemical Physics

Background:

• High-dimensional quantum dynamics simulations are crucial for understanding polyatomic reactions.
• Existing methods face challenges in scalability and efficiency for complex systems.

Purpose of the Study:

• To develop and assess a novel parallel algorithm for high-dimensional quantum dynamics simulations.
• To improve the efficiency and scalability of simulations for polyatomic reactions.

Main Methods:

• Implementation of a parallel algorithm integrating distributed- and shared-memory models.
• Distribution of wave function and potential energy matrix across message passing interface processes using bundled dimensions.
• Utilized two- or one-sided communication schemes for performance optimization.

Main Results:

• Demonstrated linear scalability with over 90% efficiency using up to 600 processors for the H + NH3 reaction.
• The algorithm showed excellent extensibility, successfully applied to six-atom and four-atom reactions.
• Confirmed the algorithm's efficiency, scalability, and adaptability in realistic simulations.

Conclusions:

• The developed parallel algorithm provides a robust foundation for high-dimensional dynamics studies.
• The algorithm is a valuable tool for exploring quantum dynamics complexities in diverse reaction systems.
• This work paves the way for future advancements in computational chemistry and quantum dynamics.