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Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions.

Valentin V Karasiev^1,2, James W Dufty³, S B Trickey¹

¹Quantum Theory Project, Department of Physics and Department of Chemistry, University of Florida, P.O. Box 118435, Gainesville, Florida 32611-8435, USA.

Physical Review Letters

|March 16, 2018

Summary

Researchers developed a new exchange-correlation free-energy functional for predictive density functional calculations. This functional accurately models matter under extreme conditions, including warm dense matter and hot dense plasma.

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Area of Science:

Computational Physics
Materials Science
Quantum Mechanics

Background:

Predictive density functional calculations require accurate exchange-correlation (XC) free-energy functionals for matter under extreme conditions.
Existing functionals lack accuracy across a wide range of states, limiting their predictive power.

Purpose of the Study:

To construct a generalized gradient approximation XC free-energy functional that is accurate over a wide range of conditions.
To improve the predictability of density functional calculations for materials under extreme states.

Main Methods:

Systematic construction of a generalized gradient approximation XC free-energy functional.
Incorporation of rigorous constraints, including the free-energy gradient expansion.
Validation against path integral Monte Carlo (PIMC) results for deuterium.

Main Results:

The new functional accurately captures temperature dependence in slowly varying regimes.
It correctly reproduces zero-temperature, high-temperature, and homogeneous electron gas limits.
Calculated deuterium equation of state shows excellent agreement with PIMC at intermediate and elevated temperatures.
Accurate prediction of pressure shifts for hot electrons in compressed aluminum.

Conclusions:

The developed XC free-energy functional significantly advances the accuracy of density functional calculations for extreme conditions.
It demonstrates reliable performance in the warm dense matter regime and for hot dense plasmas.
The functional effectively handles combined thermal and gradient effects over a broad temperature range.