Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space
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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Preprint| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
arXiv.org - (2024) vom: 08. Apr. Zur Gesamtaufnahme - year:2024 |
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| Sprache: |
Englisch |
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| Beteiligte Personen: |
He, Xin [VerfasserIn] |
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| Links: |
Volltext [kostenfrei] |
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| Themen: |
510 |
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| PPN (Katalog-ID): |
XAR043198953 |
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| 245 | 1 | 0 | |a Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space |
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| 520 | |a 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. | ||
| 650 | 4 | |a Quantum Physics |7 (dpeaa)DE-84 | |
| 650 | 4 | |a Physics - Statistical Mechanics |7 (dpeaa)DE-84 | |
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| 700 | 1 | |a Cheng, Xiangsong |e verfasserin |4 aut | |
| 700 | 1 | |a Wu, Baihua |e verfasserin |4 aut | |
| 700 | 1 | |a Liu, Jian |e verfasserin |4 aut | |
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