431 citations · 3.7k across the 59 of their papers we have counts for
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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…
Implementation of self-consistent MGGA functionals in augmented plane wave based methods
Jan Doumont, Fabien Tran, Peter Blaha
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecu…
Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems
Leila Kalantari, Fabien Tran, Peter Blaha
In the context of the modified Becke-Johnson (mBJ) potential, we recently underlined that , the average of in the unit cell, has markedly…
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…