English

Capturing thermal effects beyond the zero-temperature approximation using the uniform electron gas

Other Condensed Matter 2026-03-26 v1 Chemical Physics

Abstract

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.

Keywords

Cite

@article{arxiv.2603.24544,
  title  = {Capturing thermal effects beyond the zero-temperature approximation using the uniform electron gas},
  author = {Brianna Aguilar-Solis and Brittany P. Harding and Aurora Pribram-Jones},
  journal= {arXiv preprint arXiv:2603.24544},
  year   = {2026}
}
R2 v1 2026-07-01T11:37:41.756Z