Capturing thermal effects beyond the zero-temperature approximation using the uniform electron gas
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arXiv
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| Hauptverfasser: | , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866911544554553344 |
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| author | Aguilar-Solis, Brianna Harding, Brittany P. Pribram-Jones, Aurora |
| author_facet | Aguilar-Solis, Brianna Harding, Brittany P. Pribram-Jones, Aurora |
| contents | Density functional theory at finite temperatures often relies on the zero-temperature approximation, which uses a ground-state exchange-correlation functional with thermalized densities. This approach, however, neglects the explicit temperature dependence of the exchange-correlation free energy -- a key factor in regimes such as warm dense matter, where both electronic and thermal effects are significant. In this work, we introduce the entropy-corrected zero-temperature approach, in which the exchange-correlation entropy is extracted using the generalized thermal adiabatic connection formula to construct a thermal correction to the standard zero-temperature approximation. Using a uniform electron gas parametrization, we compare this approach to the finite-temperature adiabatic connection and demonstrate that it performs best at lower densities. This provides a useful complement to zero-temperature density functional approximations, which generally perform better at moderate-to-large densities. We further identify a density-dependent intersection between the adiabatic connection curves, revealing a dependence on the ground state correlation energy and correlation potential. Additionally, extension of the entropy corrected approach applied as a local density approximation--like temperature correction to the zero temperature approximation is discussed. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_24544 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Capturing thermal effects beyond the zero-temperature approximation using the uniform electron gas Aguilar-Solis, Brianna Harding, Brittany P. Pribram-Jones, Aurora Other Condensed Matter Chemical Physics Density functional theory at finite temperatures often relies on the zero-temperature approximation, which uses a ground-state exchange-correlation functional with thermalized densities. This approach, however, neglects the explicit temperature dependence of the exchange-correlation free energy -- a key factor in regimes such as warm dense matter, where both electronic and thermal effects are significant. In this work, we introduce the entropy-corrected zero-temperature approach, in which the exchange-correlation entropy is extracted using the generalized thermal adiabatic connection formula to construct a thermal correction to the standard zero-temperature approximation. Using a uniform electron gas parametrization, we compare this approach to the finite-temperature adiabatic connection and demonstrate that it performs best at lower densities. This provides a useful complement to zero-temperature density functional approximations, which generally perform better at moderate-to-large densities. We further identify a density-dependent intersection between the adiabatic connection curves, revealing a dependence on the ground state correlation energy and correlation potential. Additionally, extension of the entropy corrected approach applied as a local density approximation--like temperature correction to the zero temperature approximation is discussed. |
| title | Capturing thermal effects beyond the zero-temperature approximation using the uniform electron gas |
| topic | Other Condensed Matter Chemical Physics |
| url | https://arxiv.org/abs/2603.24544 |