Work

Interaction-Region Decoupling Through Structured Imaginary Potentials: A Framework for Scalable Time-Dependent Quantum Dynamics Calculations

Year: 2025

Type: article

Abstract: 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 imaginary 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 2 orders of magnitude. This strategy paves the way for routine quantum mechanical treatment of complex-forming four-atom reactions previously considered intractable.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.5c01662

Authors: Yuegu Fang, Jiayu Huang, Dong H. Zhang

Institutions: Dalian Institute of Chemical Physics, Chinese Academy of Sciences, University of Chinese Academy of Sciences, Dalian University of Technology, Key Laboratory of Materials Modification by Laser, Ion and Electron Beams

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: Dalian High-Level Talent Innovation Program, National Natural Science Foundation of China, Fundamental Research Funds for the Central Universities

Awards: G1419237489, G5470167392, G6292926890, G6687886372, G8005722316