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cond-mat.other2022
Semilocal Meta-GGA Exchange-Correlation Approximation From Adiabatic Connection Formalism: Extent and Limitations
Subrata Jana, Szymon Smiga, Lucian A. Constantin +1
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional the…
cond-mat.mtrl-sci2022★ 29 cited
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals
Arghya Ghosh, Subrata Jana, Tomáš Rauch +6
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reas…