Title: Performance of Range Separated Hybrids: Study within BECKE88 family and Semilocal Exchange Hole based Range Separated Hybrid,
Abstract: A long range corrected range separated hybrid functional is developed based
on the density matrix expansion (DME) based semilocal exchange hole with
Lee-Yang-Parr (LYP) correlation. An extensive study involving the proposed
range separated hybrid for thermodynamic as well as properties related to the
fractional occupation number is compared with different BECKE88 family
semilocal, hybrid and range separated hybrids. It has been observed that using
Kohn-Sham kinetic energy dependent exchange hole several properties related to
the fractional occupation number can be improved without hindering the
thermochemical accuracy. The newly constructed range separated hybrid
accurately describe the hydrogen and non-hydrogen reaction barrier heights. The
present range separated functional has been constructed using full semilocal
meta-GGA type exchange hole having exact properties related to exchange hole
therefore, it has a strong physical basis.