58 citations · 316 across the 50 of their papers we have counts for
4 papers · 1 filter
Correct and accurate polymorphic energy ordering of transition-metal monoxides obtained from semilocal and onsite-hybrid exchange-correlation approximations
Arghya Ghosh, Subrata Jana, Manish K Niranjan +5
The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density funct…
Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor
Arghya Ghosh, Subrata Jana, Manish K Niranjan +3
The correct treatment of d electrons is of prime importance in order to predict the electronic properties of the prototype chalcopyrite semiconductors. The effect of d states is li…
Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals
Fabien Tran, Jan Doumont, Leila Kalantari +8
The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential…
Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
Subrata Jana, Sushant Kumar Behera, Szymon Smiga +2
The Pauli kinetic energy enhancement factor is an important density ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) exch…