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Two-component density functional theory study of quantized muons in solids

Li Deng1*, Yue Yuan1,2, Francis Pratt2, Wenshuai Zhang3, Ziwen Pan1

1 State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026, China

2 ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK

3 Supercomputing Center, Network Information Center, University of Science and Technology of China, Hefei 230026, China

* Corresponding authors emails: lidavid@mail.ustc.edu.cn
DOI10.24435/materialscloud:r7-pc [version v1]

Publication date: Jan 11, 2023

How to cite this record

Li Deng, Yue Yuan, Francis Pratt, Wenshuai Zhang, Ziwen Pan, Two-component density functional theory study of quantized muons in solids, Materials Cloud Archive 2023.7 (2023), doi: 10.24435/materialscloud:r7-pc.

Description

The quantum effect of light nuclei in materials is usually considered as lattice vibration and zero-point motion (ZPM) from an ab initio perspective. Here we start from full-quantized particles and take the muon as an example, considering the two-body quantized system of the muon and the electrons within Two-Component Density Functional Theory, which can calculate the related two-body wave functions directly and automatically taking into account the quantum effect of the muon. This is an attempt to reveal the quantum effect of light nuclei in materials from a different respect. It is tested in some metallic systems (Fe-bcc, Co-fcc, Co-hcp) and some non-metallic systems (NaF, CaFâ‚‚, diamond), we finally find this fundamental method agrees better with experiments and shows good potential for further such study.

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QMC.zip
MD5md5:35f18f97e15e3b38c07c77380d9348bf
888.6 MiB The input and output of Quantum Monte Carlo simulation using CASINO

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Preprint (Submitted to npj computational materials on 10th, Jan. 2023. Preprint where the data is discussed.)
Deng Li, Bangjiao Ye, Ziwen Pan, Yue Yuan, Wenshuai Zhang, Francis Pratt, preprint doi:10.21203/rs.3.rs-2451360/v1

Keywords

CASINO (Quantum Monte Carlo) Quantum ESPRESSO density-functional theory

Version history:

2023.7 (version v1) [This version] Jan 11, 2023 DOI10.24435/materialscloud:r7-pc