التفاصيل البيبلوغرافية
| العنوان: |
An efficient and universal parallel algorithm for high-dimensional quantum dynamics in poly-atomic reactions. |
| المؤلفون: |
Zhou, Yong, Lu, Yunpeng, Zhang, Zhaojun, Zhang, Dong H. |
| المصدر: |
Journal of Chemical Physics; 5/28/2024, Vol. 160 Issue 20, p1-10, 10p |
| مصطلحات موضوعية: |
QUANTUM theory, PARALLEL algorithms, NUCLEAR reactions, MESSAGE passing (Computer science), WAVE functions |
| مستخلص: |
This study presents a parallel algorithm for high-dimensional quantum dynamics simulations in poly atomic reactions, integrating distributed- and shared-memory models. The distributions of the wave function and potential energy matrix across message passing interface processes are based on bundled radial and angular dimensions, with implementations featuring either two- or one-sided communication schemes. Using realistic parameters for the H + NH3 reaction, performance assessment reveals linear scalability, exceeding 90% efficiency with up to 600 processors. In addition, owing to the universal and concise structure, the algorithm demonstrates remarkable extensibility to diverse reaction systems, as demonstrated by successes with six-atom and four-atom reactions. This work establishes a robust foundation for high-dimensional dynamics studies, showcasing the algorithm's efficiency, scalability, and adaptability. The algorithm's potential as a valuable tool for unraveling quantum dynamics complexities is underscored, paving the way for future advancements in the field. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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