Erratum: Influence of finite temperature exchange-correlation effects in hydrogen Phys. Rev. B 101, 195129 (2020)

We have identified a computational error in our simulations requiring correction. The main conclusions of our study remain unaffected, and the correction involves properly evaluating the thermal exchange-correlation contributions at the temperature considered in our simulations. Simulation details. Following the publication of our original article, we discovered that the thermal exchange-correlation (XC) contributions had been evaluated at an incorrect temperature due to a bug in the library of exchange-correlation functionals (LIBXC) 1. Moreover, we note that at low densities, the evaluation of the equation of state (EOS) using a plane-wave basis 23456 shows significant deviations at temperatures greater than 40 000 K compared to the localized basis set 7, 8. In a recent collaborative effort on first-principles simulations of dense hydrogen 9, some of the issues arising from our original article were discussed, and henceforth we address the issues in this Erratum. The new set of calculations is performed using the Vienna ab initio simulation package (VASP) 2345. The finite temperature XC functional (GDSMFB) 10 is accessed using LIBXC. The simulations utilize the projector augmented-wave (PAW) pseudopotential (PAWH₀6May1998). Brillouin-zone sampling is carried out at the Baldereschi mean value point 11. A 600 eV plane-wave cutoff is applied and the convergence criterion is set for each self-consistency to 10 -5. We employ the Mermin thermal density functional theory (DFT) formulation, which incorporates Fermi-Dirac occupations for electronic states 12. Simulations are carried out in the NVT ensemble, controlled by a Nose-Hoover thermostat 13. In this Erratum, the XC potential is derived using v xc = (n f xc)