English

Seven Useful Questions in Density Functional Theory

Mathematical Physics 2023-04-26 v4 math.MP Quantum Physics

Abstract

We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and why progress toward resolving them would help those doing computations using density functional theory. Subjects covered include the magnitude of the kinetic energy in Hartree-Fock calculations, the shape of adiabatic connection curves, using the constrained search with input densities, densities of states, the semiclassical expansion of energies, the tightness of Lieb-Oxford bounds, and how we decide the accuracy of an approximate density.

Keywords

Cite

@article{arxiv.2207.05794,
  title  = {Seven Useful Questions in Density Functional Theory},
  author = {Steven Crisostomo and Ryan Pederson and John Kozlowski and Bhupalee Kalita and Antonio C. Cancio and Kiril Datchev and Adam Wasserman and Suhwan Song and Kieron Burke},
  journal= {arXiv preprint arXiv:2207.05794},
  year   = {2023}
}

Comments

21 pages, 6 figures

R2 v1 2026-06-25T00:51:43.759Z