Chemical potential of the warm dense electron gas from ab initio path integral Monte Carlo simulations
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| Autores principales: | , , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866915073408106496 |
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| author | Dornheim, Tobias Bonitz, Michael Moldabekov, Zhandos Schwalbe, Sebastian Tolias, Panagiotis Vorberger, Jan |
| author_facet | Dornheim, Tobias Bonitz, Michael Moldabekov, Zhandos Schwalbe, Sebastian Tolias, Panagiotis Vorberger, Jan |
| contents | We present extensive new \emph{ab initio} 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 \emph{et al.}, arXiv:2407.01044] 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 $Δμ_\textnormal{xc}\lesssim0.5\%$) with the previous parametrization of the XC-free energy by Groth \emph{et al.}~[\emph{Phys.~Rev.~Lett.}~\textbf{119}, 135001 (2017)], 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2412_15777 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Chemical potential of the warm dense electron gas from ab initio path integral Monte Carlo simulations Dornheim, Tobias Bonitz, Michael Moldabekov, Zhandos Schwalbe, Sebastian Tolias, Panagiotis Vorberger, Jan Chemical Physics Quantum Gases Plasma Physics We present extensive new \emph{ab initio} 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 \emph{et al.}, arXiv:2407.01044] 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 $Δμ_\textnormal{xc}\lesssim0.5\%$) with the previous parametrization of the XC-free energy by Groth \emph{et al.}~[\emph{Phys.~Rev.~Lett.}~\textbf{119}, 135001 (2017)], 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. |
| title | Chemical potential of the warm dense electron gas from ab initio path integral Monte Carlo simulations |
| topic | Chemical Physics Quantum Gases Plasma Physics |
| url | https://arxiv.org/abs/2412.15777 |