Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space

• URL: http://arxiv.org/abs/2404.05432v2
• Date: Sat, 18 May 2024 10:20:24 GMT
• Title: Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space
• Authors: Xin He, Xiangsong Cheng, Baihua Wu, Jian Liu,
• Abstract summary: 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) In comparison to the symmetrical quasi-classical (SQC) method, the performance of NaF-TW is significantly better when the bifurcation characteristic of nuclear motion in the region is important.
• Score: 18.154295245944827
• License: http://creativecommons.org/licenses/by-nc-nd/4.0/
• Abstract: The constraint coordinate-momentum phase space (CPS) formulation of finite-state quantum systems has recently 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. Extensive benchmark tests of model systems in both the condensed phase and gas phase demonstrate that the NaF-TW approach is competent in faithfully capturing the dynamical interplay between electronic and nuclear DOFs. In comparison to the symmetrical quasi-classical (SQC) method where triangle window functions were originally proposed, the performance of NaF-TW is significantly better when the bifurcation characteristic of nuclear motion in the asymptotic region is important.

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