EGI Document 3761-v0
- Molecular dynamics simulations will be run to characterize halide perovskite materials, interfaces and defects for energy efficient solar cells. LAMMPS software package (https://lammps.sandia.gov/) will be used to run these simulations .
Density functional theory (DFT) and machine learning (ML) with SIESTA code and artificial neural networks using TensorFlow library with Keras frontend will be used to predict electronic properties of hybrid perovskite materials and interfaces.
The work will be done in line with the PERLA-PV project http://perla-pv.ro
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