Interaction-Region Decoupling Through Structured Imaginary Potentials: A Framework for Scalable Time-Dependent Quantum Dynamics Calculations.
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DOI: 10.1021/acs.jctc.5c01662
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… read more here.
Keywords: imaginary potentials; region decoupling; interaction region; structured imaginary ... See more keywords