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Establishing the phase diagram of hydrogen is a major challenge forexperimental and theoretical physics. Experiment alone cannot establish theatomic structure of solid hydrogen at high pressure, because hydrogen scattersX-rays only weakly. Instead our understanding of the atomic structure islargely based on density functional theory (DFT). By comparing Raman spectrafor low-energy structures found in DFT searches with experimental spectra,candidate atomic structures have been identified for each experimentallyobserved phase. Unfortunately, DFT predicts a metallic structure to beenergetically favoured at a broad range of pressures up to 400 GPa, where it isknown experimentally that hydrogen is nonmetallic. Here we show that moreadvanced theoretical methods (diffusion quantum Monte Carlo calculations) findthe metallic structure to be uncompetitive, and predict a phase diagram inreasonable agreement with experiment. This greatly strengthens the claim thatthe candidate atomic structures accurately model the experimentally observedphases.

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures