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Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
Jakub Martinka, Mikołaj Martyka, Biman Medhi +2
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping s…
Quantum-inspired Chemical Rule for Discovering Topological Materials
Xinyu Xu, Rajibul Islam, Ghulam Hussain +5
Topological materials exhibit unique electronic structures that underpin both fundamental quantum phenomena and next-generation technologies, yet their discovery remains constraine…
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
Jakub Martinka, Lina Zhang, Yi-Fan Hou +4
Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH).…
Artificial Intelligence for Direct Prediction of Molecular Dynamics Across Chemical Space
Fuchun Ge, Yuxinxin Chen, Pavlo O. Dral
Molecular dynamics (MD) is a powerful tool for exploring the behavior of atomistic systems, but its reliance on sequential numerical integration limits simulation efficiency. We pr…
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations
Jinming Hu, Hassan Nawaz, Yi-Fan Hou +5
We have developed Aitomia - a platform powered by AI to assist in performing AI-driven atomistic and quantum chemical (QC) simulations. This evolving intelligent assistant platform…