First-Principles Study of Compressed Hydrogen

Abstract

Compressed solid hydrogens are introduced with the basic property of the hydrogen molecule. Starting from a brief introduction of old calculations, first-principles calculations of compressed hydrogens and their results are reviewed with some of our results of calculations based on the local density approximation (LDA). The probable structures over 150 GPa and the effects of the zero-point motion of the nuclei on those structures are discussed. The structures are also examined from the view point of electronic band structure. The problems remaining for the future studies of compressed hydrogens are summarized.