Stochastic density functional theory combined with Langevin dynamics for warm dense matter
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866916204162056192 |
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| author | Hadad, Rebecca Efrat Roy, Argha Rabani, Eran Redmer, Ronald Baer, Roi |
| author_facet | Hadad, Rebecca Efrat Roy, Argha Rabani, Eran Redmer, Ronald Baer, Roi |
| contents | 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 novel 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 30,000K. As for the radial distribution functions, we reveal a transition of Hydrogen from gas-like to liquid-like behavior as its density exceeds $4 g/cm^3$. As for the electronic conductivity as a function of the density, we identified a remarkable isosbestic point at frequencies around 7eV, which may be an additional signature of a gas-liquid transition in Hydrogen at 30,000K. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_11336 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Stochastic density functional theory combined with Langevin dynamics for warm dense matter Hadad, Rebecca Efrat Roy, Argha Rabani, Eran Redmer, Ronald Baer, Roi Materials Science Computational Physics Plasma Physics 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 novel 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 30,000K. As for the radial distribution functions, we reveal a transition of Hydrogen from gas-like to liquid-like behavior as its density exceeds $4 g/cm^3$. As for the electronic conductivity as a function of the density, we identified a remarkable isosbestic point at frequencies around 7eV, which may be an additional signature of a gas-liquid transition in Hydrogen at 30,000K. |
| title | Stochastic density functional theory combined with Langevin dynamics for warm dense matter |
| topic | Materials Science Computational Physics Plasma Physics |
| url | https://arxiv.org/abs/2401.11336 |