Machine Learning Accelerated Non‐Adiabatic Molecular Dynamics Elucidates Local Polarization Effects on Non‐radiative Recombination in Halide Perovskites
Bing Yang, Xiaoli Wei, Bo Cai, Yan Yang, Xinghai Zhu, Yi Liu, Junmin Xia, Lihui Liu, Kun Cao, Wei Shen, Pengfei Xia, Shufen Chen, Siyu Chen, Jin Zhao · 2026
Read Machine Learning Accelerated Non‐Adiabatic Molecular Dynamics Elucidates Local Polarization Effects on Non‐radiative Recombination in Halide Perovskites by Bing Yang, Xiaoli Wei, Bo Cai, Yan Yang, Xinghai Zhu, Yi Liu, Junmin Xia, Lihui Liu, Kun Cao, Wei Shen, Pengfei Xia, Shufen Chen, Siyu Chen, Jin Zhao (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/pmc-13336369.txt.
Description
Bing Yang and colleagues study 2026 machine learning accelerated NAMD elucidating local polar effects on dark loss in halide perovskites. Dark loss is a critical factor limiting light-electronic results of halide perovskites, yet how local polar effects induced by charge reshuffle control this process remains unclear. To gain deeper insight while reducing the high calc cost of conventional NAMD, the authors developed Hefei-NAMD-S, a machine learning tool built using stacked models.
Errors of ML guesses of NAMD coupling and pure phase-loss time, figured against theory values, remain below 1.10 percent, while total computer time is reduced by about 78 percent, showing the tool is accurate and fast. NAMD runs further reveal that B-site local polar effects help control the dark loss process. The Rb-doped system (FARb) and the cesium gap-doped system are compared.
Catalog record
| CREATOR | Bing Yang, Xiaoli Wei, Bo Cai, Yan Yang, Xinghai Zhu, Yi Liu, Junmin Xia, Lihui Liu, Kun Cao, Wei Shen, Pengfei Xia, Shufen Chen, Siyu Chen, Jin Zhao |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 36 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |