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Title: Comment on "Two-component density functional theory study of quantized muons in solids"
(Submitted on 6 Sep 2023 (v1), last revised 27 Apr 2024 (this version, v2))
Abstract: 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.
Submission history
From: Shant Shahbazian [view email][v1] Wed, 6 Sep 2023 19:58:35 GMT (101kb,D)
[v2] Sat, 27 Apr 2024 11:43:51 GMT (101kb,D)
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