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cond-mat.mtrl-sci2017★ 1 cited
Density matrix expansion based semi-local exchange hole applied to range separated density functional theory
Bikash Patra, Subrata Jana, Prasanjit Samal
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals co…
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…