Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials Article Swipe
Chunyi Zhang
,
Fujie Tang
,
Mohan Chen
,
Jianhang Xu
,
Linfeng Zhang
,
Diana Y. Qiu
,
John P. Perdew
,
Michael L. Klein
,
Xifan Wu
·
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpcb.1c03884
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpcb.1c03884
Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob's ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric-isothermal ensemble. To generate the equilibrated structure of water, a deep neural network potential is trained from the atomic potential energy surface based on ab initio data obtained from SCAN0 DFT calculations. For the electronic properties of water, a separate deep neural network potential is trained by using the Deep Wannier method based on the maximally localized Wannier functions of the equilibrated trajectory at the SCAN0 level. The structural, dynamic, and electric properties of water were analyzed. The hydrogen-bond structures, density, infrared spectra, diffusion coefficients, and dielectric constants of water, in the electronic ground state, are computed by using a large simulation box and long simulation time. For the properties involving electronic excitations, we apply the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water. Compared to the SCAN functional, mixing exact exchange mitigates the self-interaction error in the meta-generalized-gradient approximation and further softens liquid water toward the experimental direction. For most of the water properties, the SCAN0 functional shows a systematic improvement over the SCAN functional. However, some important discrepancies remain. The H-bond network predicted by the SCAN0 functional is still slightly overstructured compared to the experimental results.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jpcb.1c03884
- https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.1c03884
- OA Status
- bronze
- Cited By
- 90
- References
- 116
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W3199378223
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- OpenAlex ID
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https://openalex.org/W3199378223Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.jpcb.1c03884Digital Object Identifier
- Title
-
Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network PotentialsWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2021Year of publication
- Publication date
-
2021-09-17Full publication date if available
- Authors
-
Chunyi Zhang, Fujie Tang, Mohan Chen, Jianhang Xu, Linfeng Zhang, Diana Y. Qiu, John P. Perdew, Michael L. Klein, Xifan WuList of authors in order
- Landing page
-
https://doi.org/10.1021/acs.jpcb.1c03884Publisher landing page
- PDF URL
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https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.1c03884Direct link to full text PDF
- Open access
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YesWhether a free full text is available
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-
bronzeOpen access status per OpenAlex
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https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.1c03884Direct OA link when available
- Concepts
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Density functional theory, Wannier function, Hybrid functional, Ab initio, Quasiparticle, Properties of water, Chemistry, Statistical physics, Computational physics, Physics, Computational chemistry, Molecular physics, Quantum mechanics, SuperconductivityTop concepts (fields/topics) attached by OpenAlex
- Cited by
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90Total citation count in OpenAlex
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2025: 17, 2024: 16, 2023: 31, 2022: 16, 2021: 10Per-year citation counts (last 5 years)
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116Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.appropriately | 24 |
| abstract_inverted_index.approximation | 199, 230 |
| abstract_inverted_index.calculations. | 113 |
| abstract_inverted_index.coefficients, | 166 |
| abstract_inverted_index.discrepancies | 260 |
| abstract_inverted_index.hydrogen-bond | 160 |
| abstract_inverted_index.path-integral | 70 |
| abstract_inverted_index.quasiparticle | 207 |
| abstract_inverted_index.overstructured | 273 |
| abstract_inverted_index.self-interaction | 225 |
| abstract_inverted_index.isobaric-isothermal | 82 |
| abstract_inverted_index.meta-generalized-gradient | 229 |
| cited_by_percentile_year.max | 100 |
| cited_by_percentile_year.min | 99 |
| corresponding_author_ids | https://openalex.org/A5045123888, https://openalex.org/A5068247471 |
| countries_distinct_count | 2 |
| institutions_distinct_count | 9 |
| corresponding_institution_ids | https://openalex.org/I84392919 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/6 |
| sustainable_development_goals[0].score | 0.7400000095367432 |
| sustainable_development_goals[0].display_name | Clean water and sanitation |
| citation_normalized_percentile.value | 0.99047932 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | True |