Thermal and Electrical Conductivities of Aluminum Up to 1000 eV: A First-Principles Prediction
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| Format: | Preprint |
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2025
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| _version_ | 1866917005083279360 |
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| author | Liu, Qianrui He, Xiantu Chen, Mohan |
| author_facet | Liu, Qianrui He, Xiantu Chen, Mohan |
| contents | Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic field generation, and laser-driven plasma evolution. However, first-principles methods like Kohn-Sham (KS) density functional theory (DFT) face challenges in predicting these properties due to prohibitively high computational costs. We propose a scheme that integrates the Kubo formalism with a mixed stochastic-deterministic DFT (mDFT) method, which substantially enhances efficiency in computing thermal and electrical conductivities of dense plasmas under extremely high temperatures. As a showcase, this approach enables {\it ab initio} calculations of the thermal and electrical conductivities of Aluminum (Al) up to 1000 eV. Compared to traditional transport models, our first-principles results reveal significant deviations in the thermal and electrical conductivities of Al within the warm dense matter regime, underscoring the importance of accounting for quantum effects when investigating these transport properties of warm dense matter. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2510_10112 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Thermal and Electrical Conductivities of Aluminum Up to 1000 eV: A First-Principles Prediction Liu, Qianrui He, Xiantu Chen, Mohan Plasma Physics Computational Physics Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic field generation, and laser-driven plasma evolution. However, first-principles methods like Kohn-Sham (KS) density functional theory (DFT) face challenges in predicting these properties due to prohibitively high computational costs. We propose a scheme that integrates the Kubo formalism with a mixed stochastic-deterministic DFT (mDFT) method, which substantially enhances efficiency in computing thermal and electrical conductivities of dense plasmas under extremely high temperatures. As a showcase, this approach enables {\it ab initio} calculations of the thermal and electrical conductivities of Aluminum (Al) up to 1000 eV. Compared to traditional transport models, our first-principles results reveal significant deviations in the thermal and electrical conductivities of Al within the warm dense matter regime, underscoring the importance of accounting for quantum effects when investigating these transport properties of warm dense matter. |
| title | Thermal and Electrical Conductivities of Aluminum Up to 1000 eV: A First-Principles Prediction |
| topic | Plasma Physics Computational Physics |
| url | https://arxiv.org/abs/2510.10112 |