Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866909206696689664 |
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| author | He, Xin Cheng, Xiangsong Wu, Baihua Liu, Jian |
| author_facet | He, Xin Cheng, Xiangsong Wu, Baihua Liu, Jian |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_05432 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space He, Xin Cheng, Xiangsong Wu, Baihua Liu, Jian Quantum Physics Statistical Mechanics Mathematical Physics Chemical Physics Computational Physics 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. |
| title | Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space |
| topic | Quantum Physics Statistical Mechanics Mathematical Physics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2404.05432 |