-Quantum Effects or Theoretical Artifacts? A Computational Reanalysis of Hydrogen's High-Pressure Phase Stability and Properties
This study demonstrates that using meta-GGA functionals (R2SCAN and SCAN0) instead of the standard GGA-PBE functional yields a more accurate high-pressure phase diagram for hydrogen by stabilizing molecular phases, eliminating spurious dynamical instabilities, and correcting artificial bond weakening, thereby suggesting that certain previously attributed quantum nuclear effects may actually be methodological artifacts.