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cond-mat.mtrl-sci2017
Performance of Range Separated Hybrids: Study within BECKE88 family and Semilocal Exchange Hole based Range Separated Hybrid
Subrata Jana, Bikash Patra, Hemanadhan Myneni +1
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…
cond-mat.mtrl-sci2017
Assessing The Band Gap Problem By Improving Upon The Semilocal Exchange Hole Potential
Subrata Jana, Hemanadhan Myneni, Prasanjit Samal
An asymptotic corrected exchange hole potential analogous to Becke-Roussel [A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989)] is constructed by modeling the exchange hol…