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

The quantum effect of light nuclei in materials is usually considered as lattice vibration and zero-point motion from an ab initio perspective. Here we start full-quantized particles take the muon example, considering two-body quantized system electrons within two-component density functional theory, which can calculate related wave functions directly automatically taking into account muon. We first simulate correlation energy pair-correlation function by Monte Carlo, then construct a self-consistent loop to solve hyperfine couplings are estimated. This attempt reveal different finally find this fundamental method agrees better with experiments shows good potential for further such calculations.