Yifan Li李一帆
PhD Candidate
Princeton, New Jersey, United States
Summary
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RockstarYifan Li is a PhD candidate in chemistry at Princeton University with five years of hands-on experience developing scientific software and numerical methods. She contributes to the widely used LAMMPS molecular dynamics codebase, where she has implemented and refined path integral molecular dynamics and Langevin thermostat features, including barostat integration and internal-function corrections. Her work bridges computational chemistry and high-performance back-end engineering, focusing on accurate, production-ready implementations of complex algorithms. Based in Princeton, NJ, she combines rigorous academic training with practical open-source impact, helping ensure that advanced simulation methods are robust and reproducible. An attention to numerical detail and a track record of integrating corrective enhancements set her apart from typical research-focused developers.
5 years of coding experience
Github Skills (6)
c-language10
molecular-dynamics-simulation10
cprogramming-language10
molecular-simulation10
nonlinear-dynamics10
mpi9
Programming languages (7)
Github contributions (5)
lammps/lammps
Nov 2022 - Mar 2025
Public development project of the LAMMPS MD software package
Role in this project:
Back-end Developer
Back-end DeveloperContributions:6 reviews, 7 PRs, 16 comments in 2 years 3 months
Contributions summary:Yifan's contributions primarily revolve around implementing and modifying features within the LAMMPS molecular dynamics software. They focused on adding and refining the path integral molecular dynamics (PIMD) and Langevin thermostat functionality within the fix pimd/langevin module. The user's work includes the implementation of barostat, and modifications to internal functions. The commits show a clear focus on integrating or correcting existing numerical methods.
lammpsmolecular-dynamicssimulationkokkos
Yi-FanLi/DP-PIMD
Nov 2020 - May 2022
Contributions:35 commits, 28 pushes, 1 comment in 1 year 7 months
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