25 citations · 83 across the 8 of their papers we have counts for
5 papers · 1 filter
Ultrafast modification of the electronic structure of a correlated insulator
O. Grånäs I. Vaskivskyi, X. Wang, P. Thunström +25
A non-trivial balance between Coulomb repulsion and kinematic effects determines the electronic structure of correlated electron materials. The use electromagnetic fields strong en…
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…
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…
Reassessing Graphene Absorption and Emission Spectroscopy
Yuan Yang, Grigory Kolesov, Lucas Kocia +1
We present a new paradigm for understanding optical absorption and hot electron dynamics experiments in graphene. Our analysis pivots on assigning proper importance to phonon assis…
Polaron-induced phonon localization and stiffening in rutile TiO
Grigory Kolesov, Boris A. Kolesov, Efthimios Kaxiras
Small polaron formation in transition metal oxides, like the prototypical material rutile TiO, remains a puzzle and a challenge to simple theoretical treatment. In our combined…