Seven Useful Questions in Density Functional Theory

DOI10.1007/S11005-023-01665-ZMaRDI QIDQ6404768arXivFDO

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

Mathematics Subject Classification ID

NLS equations (nonlinear Schrödinger equations) (35Q55) Atomic physics (81V45) Computational density functional analysis in statistical mechanics (82M36) Fermionic systems in quantum theory (81V74)

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.

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