Exploratory Research on Condensed Hydrogen Molecules―An Ab Initio Approach―

Abstract

Nuclear quantum effects of hydrogen nuclei such as zero-point energy and nuclear delocalization significantly influence dynamical and structural properties of condensed hydrogen systems. We report the first computational study on real-time dynamics of hydrogen molecular liquids, solids, and supercooled liquids exhibiting strong nuclear quantum effects which have been hardly accessible by use of previous computational and theoretical methods like density functional theory and semiquantum molecular dynamics simulations with path integrals. All the insights and information we obtained will provide a milestone for identifying and characterizing various unknown hydrogen phases, which will open a new avenue of hydrogen material research.