Dimensionality reduction in machine learning for nonadiabatic molecular dynamics: Effectiveness of elemental sublattices in lead halide perovskites

• Main Authors: How, Wei Bin, Wang, Bipeng, Chu, Weibin, Kovalenko, Sergiy M., Tkatchenko, Alexandre, Prezhdo, Oleg V.
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2022
• Subjects: Science::Chemistry; Lead Compounds; Optoelectronic Eevices
• Online Access: https://hdl.handle.net/10356/161252
• Institution: Nanyang Technological University

Supervised machine learning (ML) and unsupervised ML have been performed on descriptors generated from nonadiabatic (NA) molecular dynamics (MD) trajectories representing non-radiative charge recombination in CsPbI3, a promising solar cell and optoelectronic material. Descriptors generated from ever...