25 citations · 83 across the 8 of their papers we have counts for
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cond-mat.mtrl-sci2018★ 3 cited
Band Alignment in Quantum Wells from Automatically Tuned DFT+
Grigory Kolesov, Chungwei Lin, Andrew Knyazev +5
Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is…
cond-mat.mtrl-sci2018★ 7 cited
Density functional theory beyond the Born-Oppenheimer approximation: accurate treatment of the ionic zero-point motion
Grigory Kolesov, Efthimios Kaxiras, Efstratios Manousakis
We introduce a method to carry out zero-temperature calculations within density functional theory (DFT) but without relying on the Born-Oppenheimer (BO) approximation for the ionic…