First-principles estimation of the superconducting transition temperature of a metallic hydrogen liquid

We present a full density-functional theory-based implementation of the stochastic path-integral approach proposed by Liu et al. [H. Liu, Y. Yuan, D. Liu, X.-Z. Li, and J. Shi, Phys. Rev. Research 2, 013340 (2020)] for estimating the superconducting transition temperature (Tc) of a liquid. The implementation is based on the all-electron projector augmented-wave (PAW) method. We generalize Liu et al.'s formalism to accommodate the pseudodescription of electron states in the PAW method. A formula for constructing the overlap operator of the PAW method is proposed to eliminate errors due to the incompleteness of a pseudobasis set. We apply the implementation to estimate Tc's of metallic hydrogen liquids. It confirms Liu et al.'s prediction that metallic hydrogen could form a superconducting liquid.

Automated summary

This study presents a density-functional theory-based implementation of the stochastic path-integral approach for estimating the superconducting transition temperature of a liquid. The implementation, using the all-electron projector augmented-wave (PAW) method, includes generalizing the formalism to accommodate electron state pseudodescription and proposing a formula for constructing the overlap operator of the PAW method to eliminate errors due to pseudo basis set incompleteness. The implementation is applied to estimate Tc's of metallic hydrogen liquids, confirming the prediction that metallic hydrogen could form a superconducting liquid.