Publication date: Jan 11, 2023
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.
No Explore or Discover sections associated with this archive record.
File name | Size | Description |
---|---|---|
QMC.zip
MD5md5:35f18f97e15e3b38c07c77380d9348bf
|
888.6 MiB | The input and output of Quantum Monte Carlo simulation using CASINO |
2023.7 (version v1) [This version] | Jan 11, 2023 | DOI10.24435/materialscloud:r7-pc |