Comment on "Two-component density functional theory study of quantized muons in solids"
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arXiv
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| Hauptverfasser: | , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866907883378049024 |
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| author | Goli, Mohammad Riyahi, Nahid Sadat Shahbazian, Shant |
| author_facet | Goli, Mohammad Riyahi, Nahid Sadat Shahbazian, Shant |
| contents | In [Phys. Rev. B 107, 094433 (2023)], Deng et al. have proposed an electron-muon correlation functional within the context of the two-component density functional theory (TC-DFT) for crystals/molecules containing positively charged muons. In order to verify its performance, we applied the functional in conjunction with the B3LYP, as a hybrid electronic exchange-correlation functional, to a benchmark set of molecules. The results demonstrate that the proposed functional is not capable of reproducing the correct one-muon densities as well as some other key properties like muon's kinetic energy, the total energies and the mean muonic bond lengths. Using the muonium atom in a double-harmonic trap as a model we also demonstrate that the successful reproduction of the electron-muon contact hyperfine coupling constants by Deng et al. is probably the result of error cancellations. We also discuss some theoretical intricacies with the very definition of the electron-muon correlation energy within the context of the TC-DFT that must be taken into account in future efforts to design electron-muon correlation functionals. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2309_03345 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Comment on "Two-component density functional theory study of quantized muons in solids" Goli, Mohammad Riyahi, Nahid Sadat Shahbazian, Shant Other Condensed Matter Atomic and Molecular Clusters In [Phys. Rev. B 107, 094433 (2023)], Deng et al. have proposed an electron-muon correlation functional within the context of the two-component density functional theory (TC-DFT) for crystals/molecules containing positively charged muons. In order to verify its performance, we applied the functional in conjunction with the B3LYP, as a hybrid electronic exchange-correlation functional, to a benchmark set of molecules. The results demonstrate that the proposed functional is not capable of reproducing the correct one-muon densities as well as some other key properties like muon's kinetic energy, the total energies and the mean muonic bond lengths. Using the muonium atom in a double-harmonic trap as a model we also demonstrate that the successful reproduction of the electron-muon contact hyperfine coupling constants by Deng et al. is probably the result of error cancellations. We also discuss some theoretical intricacies with the very definition of the electron-muon correlation energy within the context of the TC-DFT that must be taken into account in future efforts to design electron-muon correlation functionals. |
| title | Comment on "Two-component density functional theory study of quantized muons in solids" |
| topic | Other Condensed Matter Atomic and Molecular Clusters |
| url | https://arxiv.org/abs/2309.03345 |