544 citations · 2.3k across the 53 of their papers we have counts for
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Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction
Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik +1
We investigate how parameters of the model of semi-infinite graphene based on a graphene nanoribbon under periodic boundary conditions affect the accuracy of ab initio calculations…
Reconstruction of Zigzag Graphene Edges: Energetics, Kinetics and Residual Defects
Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik +1
Ab initio calculations are performed to study consecutive reconstruction of a zigzag graphene edge. According to the obtained energy profile along the reaction pathway, the first r…
Modular implementation of the linear and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals
Irina V. Lebedeva, Alberto Garcia, Emilio Artacho +1
We present a code modularization approach to design efficient and massively parallel cubic and linear-scaling solvers for electronic structure calculations using atomic orbitals. T…