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Chemical Physics Letters, Vol.713, 1-9, 2018
On the many-electron self-interaction error of the semilocal exchange hole based meta-GGA level range-separated hybrid with the B88 hybrids
Delocalization error or many electron self-interaction error related to the fractional occupation number is studied within the framework of the density matrix expansion based meta-GGA level range-separated hybrid functional. The present study mainly focuses on the performance of that functional with the BECKE88 exchange based local, global and range-separated hybrids. It is observed that using the Kohn-Sham kinetic energy dependent exchange hole, several properties relating to the fractional occupation number are significantly improved without hindering the atomization energy accuracy. The present systematic assessment and functional performance for G2/148 test set and (non-) hydrogen barrier heights indicate that beyond the BECKE88 based range-separated functional, present meta-GGA level range-separated functional can be used for further molecular simulations.
Keywords:Density functional theory;Range-separated hybrid functional;Many electron self-interaction error