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Identifying the atomic structure and properties of solid hydrogen under highpressures is a long-standing problem of high-pressure physics with far-reachingsignificance in planetary and materials science. Determining thepressure-temperature phase diagram of hydrogen is challenging for experimentand theory due to the extreme conditions and the required accuracy in thequantum mechanical treatment of the constituent electrons and nuclei,respectively. Here, we demonstrate explicitly that coupled cluster theory canserve as a computationally efficient theoretical tool to predict solid hydrogenphases with high accuracy. We present a first principles study of solidhydrogen phases at pressures ranging from 100 to 450 GPa. The computed staticlattice enthalpies are compared to state-of-the-art diffusion Monte Carloresults and density functional theory calculations. Our coupled cluster theoryresults for the most stable phases including C2/c-24 and P21/c-24 are in goodagreement with those obtained using diffusion Monte Carlo, with the exceptionof Cmca-4, which is predicted to be significantly less stable. We discuss thescope of the employed methods and how they can contribute as efficient andcomplementary theoretical tools to solve the long-standing puzzle ofunderstanding solid hydrogen phases at high pressures.

A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures