Dr. Benjamin X. Shi
Flatiron (Postdoctoral) Research Fellow
About Me
I am a (postdoctoral) research fellow currently working at the Initiative for Compuatational Catalysis at the Flatiron Insititute - the in-house research division of the Simons Foundation. My research focuses on bridging high-level electronic structure theory towards understanding complex materials and interfaces important to the chemical and energy industries.
Interests
- Electronic Structure Theory
- Materials and Surface Science
- Machine Learning Potentials
Education
PhD Theoretical Chemistry
Unversity of Cambridge
MEng Materials Science
University of Oxford
Recent Publications
(2025).
An Accurate and Efficient Framework for Modelling the Surface Chemistry of Ionic Materials.
Nat. Chem..
(2025).
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water.
arXiv.
(2025).
Accurate and Efficient Machine Learning Interatomic Potentials for Finite Temperature Modelling of Molecular Crystals.
Chem. Sci..
(2025).
Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions.
J. Chem. Theory Comput..