Some Problems in Density Functional Theory
Chemical Physics
2023-04-26 v2 Materials Science
Abstract
Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some mathematical problems remain. For context, we provide an outline of the basic structure of DFT, then pose several questions regarding both its time-independent and time-dependent forms. Progress on any of these would aid in development of better approximate functionals and in interpretation.
Keywords
Cite
@article{arxiv.2207.02213,
title = {Some Problems in Density Functional Theory},
author = {Jeffrey Wrighton and Angel Albavera-Mata and Hector Francisco Rodriguez and Tun S. Tan and Antonio C. Cancio and J. W. Dufty and S. B. Trickey},
journal= {arXiv preprint arXiv:2207.02213},
year = {2023}
}