Göttingen 2025 – wissenschaftliches Programm

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P: Fachverband Plasmaphysik

P 15: Astrophysical Plasmas

P 15.2: Vortrag

Mittwoch, 2. April 2025, 16:30–16:45, ZHG102

Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the HSE XC functional — Armin Bergermann, Lucas Kleindienst, and •Ronald Redmer — Institut für Physik, Universität Rostock, D-18051 Rostock

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 (HSE) 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 [1]. Thereby, we find that the strongly constrained and appropriately normed (SCAN) exchange-correlation functional provides an excellent balance between computational cost and accuracy. [1] A. Bergermann, L. Kleindienst, R. Redmer, J. Chem. Phys. (accepted).

Keywords: liquid hydrogen; nonmetal-to-metal transition; density functional theory; equation of state; electrical conductivity