Article by Katie Hilleke Selected as “Editor’s Suggestion” by Physical Review Materials

We are pleased to share the news that a recent publication, “Fully thermal meta-GGA exchange correlation free-energy density functional,” by lead author and LLE assistant scientist Katie Hilleke has been selected as an “Editor’s Suggestion” by the editors of Physical Review Materials. Editor Suggestions draw readers’ attention to engaging and well-written articles in areas of research beyond their usual interest.

Warm dense matter is the materials regime that bridges condensed matter and plasmas that occur in giant-planet centers and the state trajectory of inertial confinement fusion experiments. Predictive density functional theory simulations of warm dense matter must use an explicitly temperature-dependent free-energy exchange-correlation functional. Incorporating thermal effects at the meta-GGA level of refinement, the newly developed fully thermal f TSCAN functional provides high accuracy across the entire temperature and pressure range from ambient to extreme conditions. Tests on model systems highlight the contributions of thermal and density inhomogeneity effects, while molecular dynamics simulations demonstrate accuracy for materials ranging from water under ambient conditions to dense hydrogen at a wide range of temperatures.

This paper explores how the newly developed f TSCAN exchange-correlation functional demonstrates improvements in accuracy relative to lower-level and deorbitalized functionals, indicating that calculations using f TSCAN may be expected to perform well across experimentally relevant densities and pressures.

Congratulations to Katie and coauthors Valentin Karasiev, S. B. Trickey, Rati Goshadze, and Suxing Hu for this well-deserved recognition!