Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2507.23531 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866909987157049344 |
|---|---|
| author | Fang, Yuegu Huang, Jiayu Zhang, Dong H. |
| author_facet | Fang, Yuegu Huang, Jiayu Zhang, Dong H. |
| contents | Accurate quantum mechanical treatment of molecular reactions remains a longstanding challenge, especially for reactions involving deep potential wells and long-lived intermediate complexes. Here, we introduce an interaction region decoupling (IRD) strategy that incorporates structured absorbing potentials to dynamically partition the interaction region into reactant and product subspaces. The IRD framework integrates naturally with standard TDWP propagation schemes and enables the construction of region-specific basis sets, dramatically enhancing computational efficiency. Benchmark applications to the F + HD and O + OH reactions demonstrate that this approach achieves state-resolved accuracy while reducing computational cost by over two orders of magnitude. This strategy paves the way for routine quantum mechanical treatment of complex-forming four-atom reactions previously considered intractable. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_23531 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Interaction-Region Decoupling through Structured Absorbing Potentials: A Framework for Scalable Time-Dependent Quantum Dynamics Calculations Fang, Yuegu Huang, Jiayu Zhang, Dong H. Chemical Physics Quantum Physics Accurate quantum mechanical treatment of molecular reactions remains a longstanding challenge, especially for reactions involving deep potential wells and long-lived intermediate complexes. Here, we introduce an interaction region decoupling (IRD) strategy that incorporates structured absorbing potentials to dynamically partition the interaction region into reactant and product subspaces. The IRD framework integrates naturally with standard TDWP propagation schemes and enables the construction of region-specific basis sets, dramatically enhancing computational efficiency. Benchmark applications to the F + HD and O + OH reactions demonstrate that this approach achieves state-resolved accuracy while reducing computational cost by over two orders of magnitude. This strategy paves the way for routine quantum mechanical treatment of complex-forming four-atom reactions previously considered intractable. |
| title | Interaction-Region Decoupling through Structured Absorbing Potentials: A Framework for Scalable Time-Dependent Quantum Dynamics Calculations |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2507.23531 |