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arXiv · 2207.05794

Seven Useful Questions in Density Functional Theory

Steven Crisostomo·Ryan Pederson·John Kozlowski·Bhupalee Kalita·Antonio C. Cancio·Kiril Datchev·Adam Wasserman·Suhwan Song·Kieron Burke
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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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Steven Crisostomo, Ryan Pederson, John Kozlowski, Bhupalee Kalita, Antonio C. Cancio, Kiril Datchev, Adam Wasserman, Suhwan Song, Kieron Burke. 2022-07-12. Seven Useful Questions in Density Functional Theory. https://doi.org/10.1007/s11005-023-01665-z

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