544 citations · 2.3k across the 53 of their papers we have counts for
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Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade +31
Over the last years extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high-degree of…
Commensurate-incommensurate phase transition and a network of domain walls in bilayer graphene with a biaxially stretched layer
Irina V. Lebedeva, Andrey M. Popov
The two-chain Frenkel-Kontorova model is applied for an analytical description of the energy and structure of the network of domain walls in bilayer graphene. Using this approach,…
Elastic constants of graphene: Comparison of empirical potentials and DFT calculations
Irina V. Lebedeva, Alexander S. Minkin, Andrey M. Popov +1
The capacity of popular classical interatomic potentials to describe elastic properties of graphene is tested. The Tersoff potential, Brenner reactive bond-order potentials REBO-19…
Real-Time Propagation TDDFT and Density Analysis for Exciton Couplings Calculations in Large Systems
Joaquim Jornet-Somoza, Irina Lebedeva
Photo-active systems are characterized by their capacity of absorbing light energy and transforming it. Usually, more than one chromophore is involved in the light absorption and e…