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

Abstract

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 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. We first simulate the two-body correlation energy and the pair-correlation function by quantum Monte Carlo, then construct a two-body self-consistent loop to solve the two-body density and then the hyperfine couplings are estimated. This is an attempt to reveal the quantum effect of light nuclei in materials from a different perspective. We finally find this fundamental method agrees better with experiments and shows good potential for further such calculations.