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

TL;DR

This paper introduces an entropy-corrected zero-temperature density functional approach to better capture thermal effects in electronic systems, especially in warm dense matter, by explicitly including temperature dependence of exchange-correlation free energy.

Contribution

It develops a novel entropy-corrected method based on the generalized thermal adiabatic connection to improve finite-temperature density functional theory accuracy.

Findings

Performs best at lower densities compared to finite-temperature adiabatic connection.

Identifies a density-dependent intersection point related to correlation energy.

Discusses extension as a local density approximation-like temperature correction.

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.