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Author

Zhenggang Lan

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Sep 2026

Poissonization of Quantum Dynamics and Its Applications

Simulating nonadiabatic quantum dynamics in molecular systems remains a significant computational challenge because of the complexity of coupled electronic and nuclear motion. We establish an exact correspondence between quantum dynamics and a Poisson process by interpreting the action of the Hamiltonian as a stochas...

Yun-An Yan, Zheng-Gang Lan, J. Shao · 0 citations
Aug 2026

Systematic Construction of Chemical Reaction Networks: An Automated Nanoreactor Approach Powered by Integrated Tempering Sampling.

The systematic construction of complex reaction networks from given reactants remains a fundamental challenge in computational chemistry. To address this, we introduce a fully automated and generally applicable workflow centered on integrated tempering sampling (ITS) within a nanoreactor framework. The protocol integra...

Jie Li, Zheng-Gang Lan · 0 citations
Jul 2026

Nonadiabatic molecular dynamics on real-time excited-state surfaces via machine learning Hamiltonians

On-the-fly N${^2}$AMD (Neural network NAMD), a machine learning framework that makes on-the-fly NAMD in solids a reality, by employing an equivariant neural network to predict the system Hamiltonian, delivers excited-state energies, forces, and non-adiabatic coupling vectors at a fraction of the cost of ab initio calcu...

Changwei Zhang, Yang Zhong, Zhi-Guo Tao et al. · 1 citation

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