2024
DOI: 10.1021/acs.jpclett.4c01521
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Framework for Laplacian-Level Noninteracting Free-Energy Density Functionals

Valentin V. Karasiev,
Joshua Hinz,
R. M. N. Goshadze

Abstract: A framework for orbital-free Laplacian-level meta-generalized-gradient approximation (meta-GGA) for the noninteracting free-energy-density functionals based upon analysis of the fourth-order gradient expansion is developed. The framework presented here provides a new tool for developing advanced orbital-free thermal functionals at the meta-GGA level of theory. A nonempirical meta-GGA functional, which in the slowly varying density limit correctly reduces to the finite-temperature fourth-order gradient expansio… Show more

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