Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395416 | Computational and Theoretical Chemistry | 2011 | 5 Pages |
Abstract
Kohn-Sham density functional theory and its many applications constitute perhaps the most populated area of both physics and chemistry. The theory permits calculation of the ground-state density and energy of a many-electron system (e.g., an atom, molecule, or solid) by the selfconsistent solution of a one-electron Schroedinger equation. The theory is exact in principle for these quantities, and in practice the required approximations can be usefully accurate. Here, with few equations and without any claim of optimal selection, we present 12 problems in density functional theory that remain to be solved, with an emphasis on formal problems and on the construction of approximate density functionals. The solutions to some of these problems could go a long way toward deepening understanding of the exact theory and toward improving the accuracy of electronic structure calculations.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Adrienn Ruzsinszky, John P. Perdew,