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

• Main Authors: Zhou, Yong, Lu, Yunpeng, Zhang, Zhaojun, Zhang, Dong H.
• Other Authors: School of Chemistry, Chemical Engineering and Biotechnology
• Format: Article
• Language: English
• Published: 2024
• Subjects: Chemistry; Atomic reactions; Energy matrix
• Online Access: https://hdl.handle.net/10356/179762
• Institution: Nanyang Technological University

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...