Abstract
Determining the electronic structure of solids and molecules from first principles computation is the task of Density Functional Theory. Systematically incorporating the derivative discontinuity into kinetic energy dependent functionals allows to accurately predict band gaps and to describe non-local charge transfer at semilocal computational cost.
Highlights
The success of density functional theory (DFT) is based on its favorable ratio of accuracy to computational cost
We laid out an exchange-correlation functional construction strategy that takes into account properties of the KS potential such as the derivative discontinuity and the density response in addition to the ground-state energy
In a proofof-concept construction we demonstrated that this criterion directly governs the response potential and the ultranonlocality of a meta-generalized gradient approximations (GGAs)
Summary
The success of density functional theory (DFT) is based on its favorable ratio of accuracy to computational cost. These so-called meta-GGAs are well established and their development has become an impressive success story [41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56] They are the natural candidates for curing the abovementioned deficiencies because the explicit use of the (occupied) orbitals creates nonlocality since each φi(r) depends on the density n(r ) at all points r. Spin polarization can be accounted for via the spin-scaling relation for exchange [78]
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