Accurate calculation of tunneling splittings in water clusters using path-integral based methods Article Swipe
Yucheng Zhu
,
Shuo Yang
,
Jia-Xi Zeng
,
Wei Fang
,
Ling Jiang
,
Dong H. Zhang
,
Xin-Zheng Li
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1063/5.0146562
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1063/5.0146562
Tunneling splittings observed in molecular rovibrational spectra are significant evidence for tunneling motion of hydrogen nuclei in water clusters. Accurate calculations of the splitting sizes from first principles require a combination of high-quality inter-atomic interactions and rigorous methods to treat the nuclei with quantum mechanics. Many theoretical efforts have been made in recent decades. This Perspective focuses on two path-integral based tunneling splitting methods whose computational cost scales well with the system size, namely, the ring-polymer instanton method and the path-integral molecular dynamics (PIMD) method. From a simple derivation, we show that the former is a semiclassical approximation to the latter, despite that the two methods are derived very differently. Currently, the PIMD method is considered to be an ideal route to rigorously compute the ground-state tunneling splitting, while the instanton method sacrifices some accuracy for a significantly smaller computational cost. An application scenario of such a quantitatively rigorous calculation is to test and calibrate the potential energy surfaces of molecular systems by spectroscopic accuracy. Recent progress in water clusters is reviewed, and the current challenges are discussed.
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- Type
- review
- Language
- en
- Landing Page
- https://doi.org/10.1063/5.0146562
- https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0146562/17979441/220901_1_5.0146562.pdf
- OA Status
- hybrid
- Cited By
- 2
- References
- 93
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4379780472
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- OpenAlex ID
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https://openalex.org/W4379780472Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1063/5.0146562Digital Object Identifier
- Title
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Accurate calculation of tunneling splittings in water clusters using path-integral based methodsWork title
- Type
-
reviewOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-06-08Full publication date if available
- Authors
-
Yucheng Zhu, Shuo Yang, Jia-Xi Zeng, Wei Fang, Ling Jiang, Dong H. Zhang, Xin-Zheng LiList of authors in order
- Landing page
-
https://doi.org/10.1063/5.0146562Publisher landing page
- PDF URL
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https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0146562/17979441/220901_1_5.0146562.pdfDirect link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
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hybridOpen access status per OpenAlex
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https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0146562/17979441/220901_1_5.0146562.pdfDirect OA link when available
- Concepts
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Instanton, Semiclassical physics, Path integral formulation, Quantum tunnelling, Rotational–vibrational spectroscopy, Path (computing), Quantum mechanics, Physics, Molecular dynamics, Statistical physics, Spectral line, Quantum, Computer science, Programming languageTop concepts (fields/topics) attached by OpenAlex
- Cited by
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2Total citation count in OpenAlex
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2025: 1, 2023: 1Per-year citation counts (last 5 years)
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93Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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| sustainable_development_goals[0].id | https://metadata.un.org/sdg/7 |
| sustainable_development_goals[0].score | 0.6700000166893005 |
| sustainable_development_goals[0].display_name | Affordable and clean energy |
| citation_normalized_percentile.value | 0.64450309 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |