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

• المؤلفون الرئيسيون: Zhou, Yong, Lu, Yunpeng, Zhang, Zhaojun, Zhang, Dong H.
• مؤلفون آخرون: School of Chemistry, Chemical Engineering and Biotechnology
• التنسيق: مقال
• اللغة: English
• منشور في: 2024
• الموضوعات: Chemistry; Atomic reactions; Energy matrix
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/179762

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 r...