5 papers
Application of Pontryagin's Minimum Principle to Grover's Quantum Search Problem
Chungwei Lin, Yebin Wang, Grigory Kolesov +1
Grover's algorithm is one of the most famous algorithms which explicitly demonstrates how the quantum nature can be utilized to accelerate the searching process. In this work, Grov…
Imaginary-time time-dependent density functional theory and its application for robust convergence of electronic states
Cedric Flamant, Grigory Kolesov, Efstratios Manousakis +1
Reliable and robust convergence to the electronic ground state within density functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in many systems of interest…
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…
Graphene Terahertz Absorption
Yuan Yang, Grigory Kolesov, Lucas Kocia +1
The unique terahertz properties of graphene has been identified for novel optoelectronic applications. In a graphene sample with bias voltage added, there is an enhanced absorption…