Self-interaction corrections in semiconductors

Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

“…64 Furthermore, the "paradox" of the remarkable performance of LDA in describing solid state properties and in failing to describe molecular systems seems-at least partially-to be due to the fortuitous cancellation of MBC errors with two-body errors in the bulk. If the self-interaction error 65 is at the origin of this error and might be removed by corrections 66 remains an open question, in particular having Magyar et al 67 findings in mind that the electronic structure of rare gas solids does not improve upon using exact exchange functionals. Finally, we note that in contrast to using the DFT+ C 6 correction for the underbonded dimer, a corresponding internuclear three-atom Axilrod-Teller potential would be unable to remedy this error since this term is repulsive for the equilateral triangle 42 while an attractive correction would be required to reduce the overly repulsive DFT three-body curves-notwithstanding the finding that the Axilrod-Teller correction might be insufficient for the condensed phase anyway.…”

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

“…[29] The manipulation of pseudopotentials for affecting electronic structure properties is nothing out of the ordinary. It has successfully been deployed for an array of properties including relativistic effects, [30] self-interaction corrections, [31,32] exact-exchange and quantum mechanical/molecular mechanical (QM/MM) boundary effects, [33,34] van-derWaals interactions, [35,36] and widening the band gap. [37,38,39] For fractional nuclear charges, we can interpolate pseudopotentials, and evaluate properties as a function of order parameter, 0 k 1.…”

LDA+Uand tight-binding electronic structure of InN nanowires

“…In particular, it has been shown that in order to get a correct description of its band structure close to the ⌫ point within the densityfunctional theory ͑DFT͒ it is important to repair the deficiency of local-density approximation ͑LDA͒ or generalized gradient approximation ͑GGA͒ functional in describing the Coulomb interaction between the localized d electrons of Indium. To this end, various approaches have been built on the DFT basis and, among others we mention the selfinteraction correction methods 11,12 and the LDA with the Hubbard U correction ͑LDA+ U͒. 13,14 In our work, we adopt an LDA+ U approach, which has been recently discussed and applied to the case of InN.…”