Speaker
Dr
Camelia Mihaela Visan
(Horia Hulubei National Institute for R&D in Physics and Nuclear Engineering (IFIN-HH))
Description
Software tools for ab initio modeling of nanoscale resonators were implemented within the GRIDIFIN infrastructure, improving the yield of the computational workload. The distributed computing system was used for the investigation of elongated edge-passivated graphene nanoribbons with one open end and one fixed end, by means of density functional calculations. Their oscillatory behavior was studied through molecular dynamics simulations, as a function of key parameters like nanoribbon length, initial structural deformation and amplitude. Several practical utilizations are envisioned for such nanostructures, such as high-frequency oscillators or ultra-sensible acceleration detectors.
The scaling of the MPI application with the number of cores was studied and the results were used for defining the optimal number of cores in the subclusters on which separate instances of the code were distributely ran. The study was also used as an in-house benchmark of the grid system.
Primary authors
Dr
Camelia Mihaela Visan
(Horia Hulubei National Institute for R&D in Physics and Nuclear Engineering (IFIN-HH))
Dr
George Alexandru Nemnes
(Horia Hulubei National Institute for R&D in Physics and Nuclear Engineering (IFIN-HH))
Dr
Ionut Traian Vasile
(Horia Hulubei National Institute for R&D in Physics and Nuclear Engineering (IFIN-HH))
Dr
Mihnea Alexandru Dulea
(Horia Hulubei National Institute for R&D in Physics and Nuclear Engineering (IFIN-HH))
Dr
Tudor Luca Mitran
(Horia Hulubei National Institute for R&D in Physics and Nuclear Engineering (IFIN-HH))
