Work

Chemical potential of the warm dense electron gas from ab initio path integral Monte Carlo simulations

Year: 2025

Type: article

Abstract: We present extensive new path integral Monte Carlo (PIMC) simulation results for the chemical potential of the warm dense uniform electron gas (UEG), spanning a broad range of densities and temperatures. This is achieved by following two independent routes, (i) based on the direct estimation of the free energy [Dornheim , ] and (ii) using a histogram estimator in PIMC simulations with a varying number of particles. We empirically confirm the expected inverse linear dependence of the exchange–correlation (XC) part of the chemical potential on the simulated number of electrons, which allows for a reliable extrapolation to the thermodynamic limit without the necessity for an additional finite-size correction. We find very good agreement (within Δ μ xc ≲ 0.5 % ) with the previous parametrization of the XC-free energy by Groth [], which constitutes an important cross validation of current state-of-the-art UEG equations of state. In addition to being interesting in its own right, our study constitutes the basis for the future PIMC based investigation of the chemical potential of real warm dense matter systems starting with hydrogen.

Source: Physical review. B./Physical review. B

DOI: 10.1103/physrevb.111.115149

Authors: Tobias Dornheim, Michael Bonitz, Zhandos A. Moldabekov, Sebastian Schwalbe, Panagiotis Tolias, Jan Vorberger

Institutions: Helmholtz-Zentrum Dresden-Rossendorf, Center for Advanced Systems Understanding, Christian-Albrechts-Universität zu Kiel, KTH Royal Institute of Technology

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid