First-principles estimation of the superconducting transition temperature of a metallic hydrogen liquid
Haoran Chen, Xiao-Wei Zhang, Xin-Zheng Li, Junren Shi
DOI 10.1103/PhysRevB.104.184516 · Physical Review B
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Abstract
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.
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