65 citations · 138 across the 5 of their papers we have counts for
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cond-mat.mtrl-sci2021★ 17 cited
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…
cond-mat.mtrl-sci2021
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…