Website update (finally!).

The CMPG website is now undergoing a major update after two years! Do come back for a complete new look within 1-2 weeks.

MLFF for perovskites

Mike and Victor show how machine learning can help creating force fields with near ab-initio accuracy to describe defect dynamics in perovskites.

Refined DFTB for perovskites

Sander defended his Master thesis on the refinement of DFTB parameters for studying phase stability of halide perovskites and received a grade of 9.5!

Reactive force field

Mike defended his master thesis on reactive force field MD simulations of perovskites and the work is published on J. Phys. Chem. Lett.

Theory of phase separation

Zehua developed a unified thermodynamic theory for the segregation of mixed halide perovskites, published on Nature Communications.