Two-component density functional theory study of quantized muons in solids
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{
"created": "2023-01-10T12:24:27.359212+00:00",
"revision": 7,
"metadata": {
"doi": "10.24435/materialscloud:r7-pc",
"references": [
{
"doi": "10.21203/rs.3.rs-2451360/v1",
"type": "Preprint",
"comment": "Submitted to npj computational materials on 10th, Jan. 2023. Preprint where the data is discussed.",
"citation": "Deng Li, Bangjiao Ye, Ziwen Pan, Yue Yuan, Wenshuai Zhang, Francis Pratt, preprint"
}
],
"_oai": {
"id": "oai:materialscloud.org:1607"
},
"keywords": [
"CASINO (Quantum Monte Carlo)",
"Quantum ESPRESSO",
"density-functional theory"
],
"is_last": true,
"publication_date": "Jan 11, 2023, 14:18:59",
"owner": 919,
"license_addendum": "",
"contributors": [
{
"givennames": "Li",
"email": "lidavid@mail.ustc.edu.cn",
"familyname": "Deng",
"affiliations": [
"State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026, China"
]
},
{
"givennames": "Yue",
"familyname": "Yuan",
"affiliations": [
"State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026, China",
"ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK"
]
},
{
"givennames": "Francis",
"familyname": "Pratt",
"affiliations": [
"ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK"
]
},
{
"givennames": "Wenshuai",
"familyname": "Zhang",
"affiliations": [
"Supercomputing Center, Network Information Center, University of Science and Technology of China, Hefei 230026, China"
]
},
{
"givennames": "Ziwen",
"familyname": "Pan",
"affiliations": [
"State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026, China"
]
}
],
"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, CaF\u2082, diamond), we finally find this fundamental method agrees better with experiments and shows good potential for further such study.",
"title": "Two-component density functional theory study of quantized muons in solids",
"edited_by": 576,
"license": "Creative Commons Attribution 4.0 International",
"id": "1607",
"_files": [
{
"key": "QMC.zip",
"description": "The input and output of Quantum Monte Carlo simulation using CASINO",
"size": 931754992,
"checksum": "md5:35f18f97e15e3b38c07c77380d9348bf"
}
],
"mcid": "2023.7",
"version": 1,
"status": "published",
"conceptrecid": "1606"
},
"updated": "2023-01-11T13:18:59.464480+00:00",
"id": "1607"
}