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Brittany P. Harding

Publications and source records attributed to Brittany P. Harding.

3 recordsLinked to original sources

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

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.

cond-mat.other

Two-legged approximation for building non-empirical hybrids and analyzing correlation at finite temperature

Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the development of temperature-dependent approximations to the exchange-correlation free energy. In this work, a finite-temperature extension of the two-legged adiabatic connection construction is demonstrated for the uniform electron gas and asymmetric Hubbard dimer at warm dense matter conditions. This provides the structure of a temperature- and density-dependent weighting scheme for a hybrid exchange-correlation approximation. The construction also provides evidence that nonlinear thermal effects on the balance between exchange and correlation, as well as that between kinetic, entropic, and potential components of the correlation, persist and can even be emphasized by strong electron-electron interaction. These findings point additionally to a complicated interplay between temperature, density, and interaction strength in the strong correlation character of these model systems.

cond-mat.str-el

Exchange-correlation entropy from the generalized thermal adiabatic connection

Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum mechanical electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the development of temperature-dependent approximations to the exchange-correlation free energy. Approaches using the adiabatic connection formula are well known at zero temperature and have been recently leveraged at non-zero temperatures as well. In this work, a generalized thermal adiabatic connection (GTAC) formula is proposed, introducing a fictitious temperature parameter. This allows extraction of the exchange-correlation entropy $S_{xc}$ using simulated interaction strength scaling. This procedure, in turn, provides an avenue for approximating the exchange-correlation entropy in a way that preserves consistency with a chosen ground-state approximation. In addition, analysis of $S_{xc}$ as a function of interaction strength suggests new forms for approximations and GTAC itself offers a new framework for exploring both the exact and approximate interplay of temperature, density, and interaction strength across a wide range of conditions.

physics.chem-ph