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Building improved functionals for self-consistent DFT by better treatment of electronic surface regions

Wills, Ann E.

We develop a specialized treatment of electronic surface regions which, via the subsystem functional approach [1], can be used in functionals for self-consistent density-functional theory (DFT). Approximations for both exchange and correlation energies are derived for an electronic surface. An interpolation index is used to combine this surface-specific functional with a functional for interior regions. When the local density approximation (LDA) is used for the interior region, the end result is a straightforward density-gradient dependent functional that shows promising results. Further improvement of the treatment of the interior region by the use of a local gradient expansion approximation is also discussed.