Seven Useful Questions in Density Functional Theory
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Publication:6404768
DOI10.1007/S11005-023-01665-ZarXiv2207.05794MaRDI QIDQ6404768FDOQ6404768
Authors: Steven Crisostomo, Ryan D. Pederson, John Kozlowski, Bhupalee Kalita, Antonio C. Cancio, Kiril Datchev, Adam Wasserman, Suhwan Song, K. Burke 
Publication date: 12 July 2022
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.
NLS equations (nonlinear Schrödinger equations) (35Q55) Atomic physics (81V45) Computational density functional analysis in statistical mechanics (82M36) Fermionic systems in quantum theory (81V74)
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