Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional

Abstract

We investigate the first-order liquid-liquid phase transition in fluid hydrogen, which is accompanied by a nonmetal-to-metal transition. We use a combination of density functional theory for the electrons and molecular dynamics simulations for the ions. By employing the nonlocal Heyd-Scuseria-Ernzerhof exchange-correlation functional, we accurately determine the equation of state and the corresponding coexistence line. Additionally, we calculate the electrical conductivity using the Kubo-Greenwood formula and find jumps in the coexisting region, which is characteristic of a first-order transition. Our new predictions are compared with previous theoretical results and available experimental data. Thereby, we find that the strongly constrained and appropriately normed exchange-correlation functional provides an excellent balance between computational cost and accuracy.