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.

Publications

Google Scholar

ORCID

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

Email: chen.qian.3@warwick.ac.uk