Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme

Estimation and the importance of spin contamination errors (SCEs) in theoretical calculations related to open-shell molecular systems are well known. However, there is no estimation scheme available for density functional theory (DFT)/plane-wave, a standard first-principles method for solid materials. Therefore, in this study, we established the estimation scheme of SCE in DFT/plane-wave using approximate spin projection, and the new scheme was applied to typical models with stable antiferromagnetic states to illustrate the importance of SCE correction in solid systems.

Automated summary

The study established an estimation scheme for spin contamination errors (SCEs) in DFT/plane-wave calculations, and applied it to models with stable antiferromagnetic states to demonstrate the importance of SCE correction in solid systems.