Stochastic density functional theory combined with Langevin dynamics for warm dense matter

Rebecca Efrat Hadad, Argha Roy, Eran Rabani, Ronald Redmer, Roi Baer

Research output: Contribution to journalArticlepeer-review

Abstract

This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's algorithmic complexity exhibits nearly linear scaling with system size and is inversely proportional to the temperature. Additionally, a linear-scaling stochastic approach is introduced to assess the Kubo-Greenwood conductivity, demonstrating exceptional stability for dc conductivity. Utilizing the developed tools, we investigate the equation of state, radial distribution, and electronic conductivity of hydrogen at a temperature of 30 000 K. As for the radial distribution functions, we reveal a transition of hydrogen from gaslike to liquidlike behavior as its density exceeds 4g/cm3. As for the electronic conductivity as a function of the density, we identified a remarkable isosbestic point at frequencies around 7 eV, which may be an additional signature of a gas-liquid transition in hydrogen at 30 000 K.

Original languageEnglish
Article number065304
JournalPhysical Review E
Volume109
Issue number6
DOIs
StatePublished - Jun 2024

Bibliographical note

Publisher Copyright:
© 2024 American Physical Society.

Fingerprint

Dive into the research topics of 'Stochastic density functional theory combined with Langevin dynamics for warm dense matter'. Together they form a unique fingerprint.

Cite this