Thermal effects on CH${}_3$NH${}_3$PbI${}_3$ perovskite from ab-initio molecular dynamics simulations

Marcelo A. Carignano, Ali Kachmar, Jürg Hutter

We present a molecular dynamics simulation study of CH${}_3$NH${}_3$PbI${}_3$ based on forces calculated from density functional theory. The simulation were performed on model systems ha…