Free-energy orbital-free density functional theory: recent developments, perspective, and outlook

Karasiev, Valentin V.; Hilleke, Katerina P.; Trickey, S. B.

doi:10.1088/2516-1075/adadd4

Title: Free-energy orbital-free density functional theory: recent developments, perspective, and outlook

Journal Article · 10 February 2025 · Electronic Structure

DOI: https://doi.org/10.1088/2516-1075/adadd4 · OSTI ID:2513926

^[1];

^[2]

University of Rochester, NY (United States)
University of Florida, Gainesville, FL (United States)

By summarizing the constraint-based development of orbital-free free-energy density functional approximations, we provide a perspective on progress over the last 15 years, the limitations of existing functionals, and the challenges awaiting resolution. We outline the chronology of the development of noninteracting and exchange-correlation free-energy orbital-free functionals and summarize the theoretical basis of existing local density approximation, second-order approximation, generalized gradient approximation (GGA), and meta-GGAs. We discuss limitations and challenges such as problems with thermodynamic derivatives, free-energy nonadditivity and the closely related issue of all-electron versus valence-only local pseudo-potential performance.

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Research Organization:: University of Rochester, NY (United States)

Sponsoring Organization:: National Energy Research Scientific Computing Center (NERSC); U.S. National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; NA0004144

OSTI ID:: 2513926

Journal Information:: Electronic Structure, Journal Name: Electronic Structure Journal Issue: 1 Vol. 7; ISSN 2516-1075

Publisher:: IOP ScienceCopyright Statement

Country of Publication:: United States

Language:: English

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