13 citations · 13 across the 4 of their papers we have counts for
3 papers · 1 filter
Neural network interpolation of exchange-correlation functional
Alexander Ryabov, Iskander Akhatov, Petr Zhilyaev
Density functional theory (DFT) is one of the most widely used tools to solve the many-body Schrodinger equation. The core uncertainty inside DFT theory is the exchange-correlation…
Model of graphene nanobubble: combining classical density functional and elasticity theories
T. F. Aslyamov, E. S. Iakovlev, I. Sh. Akhatov +1
A graphene nanobubble consists of a graphene sheet, an atomically flat substrate and a substance enclosed between them. Unlike conventional confinement with rigid walls and a fixed…
Optimization-based approach to the calibration of mesoscale mechanical models for carbon nanotube systems
Vitaliy Petrov, Igor Ostanin, Petr Zhilyaev
A new mesoscale mechanical model, describing elastic interactions in carbon nanotubes (CNT) and other nanofilaments, is proposed. Functional form of the developed model is based on…