Mixed Stochastic-Deterministic Density Functional Theoretic Decomposition of Kubo-Greenwood Conductivities in the Projector Augmented Wave Formalism
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866912626835980288 |
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| author | Sharma, Vidushi Collins, Lee A. White, Alexander J. |
| author_facet | Sharma, Vidushi Collins, Lee A. White, Alexander J. |
| contents | Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system sizes and electronic temperatures. We employ the recently developed mDFT formalism to investigate the dynamic charge-transport properties of systems in the warm dense matter regime. The optical conductivity spectra are computed for single- and multi- component mixtures of carbon, hydrogen, and beryllium using two complementary approaches: Kubo-Greenwood in the mDFT picture and real-time Time-Dependent mDFT. We further devise a decomposition of the Onsager coefficients leading up to the Kubo-Greenwood spectra to exhibit contributions from the deterministic, stochastic, and mixed electronic state transitions at different incident photon energies. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2510_03388 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Mixed Stochastic-Deterministic Density Functional Theoretic Decomposition of Kubo-Greenwood Conductivities in the Projector Augmented Wave Formalism Sharma, Vidushi Collins, Lee A. White, Alexander J. Chemical Physics High Energy Astrophysical Phenomena Materials Science Computational Physics Plasma Physics Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system sizes and electronic temperatures. We employ the recently developed mDFT formalism to investigate the dynamic charge-transport properties of systems in the warm dense matter regime. The optical conductivity spectra are computed for single- and multi- component mixtures of carbon, hydrogen, and beryllium using two complementary approaches: Kubo-Greenwood in the mDFT picture and real-time Time-Dependent mDFT. We further devise a decomposition of the Onsager coefficients leading up to the Kubo-Greenwood spectra to exhibit contributions from the deterministic, stochastic, and mixed electronic state transitions at different incident photon energies. |
| title | Mixed Stochastic-Deterministic Density Functional Theoretic Decomposition of Kubo-Greenwood Conductivities in the Projector Augmented Wave Formalism |
| topic | Chemical Physics High Energy Astrophysical Phenomena Materials Science Computational Physics Plasma Physics |
| url | https://arxiv.org/abs/2510.03388 |