AI Article Synopsis
- - Recent advancements in the coordinate-momentum (CPS) formulation show that the triangle window function provides a precise way to represent the population correlation in two-state quantum systems.
- - The triangle window function is used alongside the CPS mapping to introduce a new method (NaF-TW) for analyzing discrete electronic degrees of freedom in nonadiabatic dynamics.
- - This new NaF-TW approach consistently produces positive results for the population of adiabatic states and has been validated through extensive tests, accurately reflecting the interactions between electronic and nuclear dynamics in various scenarios.
Article Abstract
Recent progress on the coordinate-momentum (CPS) formulation of finite-state quantum systems has revealed that the triangle window function approach is an isomorphic representation of the exact population-population correlation function of the two-state system. We use the triangle window (TW) function and the CPS mapping kernel element to formulate a novel useful representation of discrete electronic degrees of freedom (DOFs). When it is employed with nonadiabatic field (NaF) dynamics, a new variant of the NaF approach (i.e., NaF-TW) is proposed. The NaF-TW expression of the population of any adiabatic state is always positive semidefinite. Extensive benchmark tests of model systems in both the condensed phase and gas phase demonstrate that the NaF-TW approach is able to faithfully capture the dynamical interplay between electronic and nuclear DOFs in a broad region, including where the states remain coupled all the time, as well as where the bifurcation characteristic of nuclear motion is important.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11129318 | PMC |
| http://dx.doi.org/10.1021/acs.jpclett.4c00793 | DOI Listing |
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