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Chen Qian

Postdoctoral Research Fellow

My current research project is about the dynamics of the excited hot electrons through the interface between molecules and metal surfaces under solar radiation, which employs multi-disciplinary simulation approaches. For this objective, the theoretical quantum chemistry calculation approaches would go beyond the traditional Born-Oppenheimer approximation and instead use nonadiabatic molecular dynamics (NAMD) methods like surface hopping (SH). More specifically, I aim to develop novel machine-learning techniques to boost the density function theory (DFT) calculation and thereafter, NAMD simulation. Anyone interested in these topics can feel free to talk with me through the email address in the contact information section below; that might be the start of how we work things out.

My general research interests can be summarized as follows:

  • density functional theory
  • nonadiabatic and adiabatic molecular dynamics
  • machine learning algorithms,
  • equivariant and invariant graph neural networks
  • generative model.

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Academic Background:
2024-present Postdoctoral Research Fellow University of Warwick
2023-2024 Postdoctoral Research Fellow City University of Hong Kong
2015-2022 Ph.D. Mechanical Engineering Zhejiang University
2011-2015 B.Sc. Theoretical Mechanics Northwestern Polytechnical University
Contact information