Zhihao Cui
Assistant Professor at UC Irvine
Irvine, California, United States
Summary
🤩
Rockstar🎓
Top SchoolZhihao Cui is a postdoctoral researcher at Columbia University with eight years of experience bridging theoretical chemistry and scientific software development. He earned a PhD in Theoretical Chemistry from Caltech and began translating deep domain expertise into open-source contributions, notably fixing bugs and adding features to the widely used PySCF quantum chemistry library. His work on intrinsic atomic orbitals, k-point sampling, and DFT+U improvements demonstrates both rigorous theoretical grounding and practical impact on computational chemistry tooling. Comfortable in back-end development and test-driven workflows, he strengthens reproducibility and numerical reliability in research codebases. Based in New York, he brings a rare combination of academic depth and hands-on engineering that accelerates both method development and community software quality.
8 years of coding experience
4 years of employment as a software developer
California Institute of TechnologyBachelor of Science - BS, Materials Chemistry, Bachelor of Science - BS, Materials Chemistry at Peking University
Github Skills (5)
quantum-chemistry10
python10
scientific-computing10
computational-chemistry8
unit-testing8
Programming languages (5)
Github contributions (5)
pyscf/pyscf
Mar 2019 - Nov 2022
Python module for quantum chemistry
Role in this project:
Back-end Developer
Back-end DeveloperContributions:6 reviews, 10 commits, 13 PRs in 3 years 8 months
Contributions summary:Zhihao primarily contributed to bug fixes and enhancements within the PySCF quantum chemistry library. They addressed issues related to intrinsic atomic orbitals (IAO) and implemented functionality for k-point sampling. Additionally, the user updated and expanded tests for the IAO and IBO modules, ensuring the library's accuracy. They also made adjustments related to the DFT+U implementation and other minor fixes within the project.
python-modulesquantum-chemistry
gkc1000/sparse
Jun 2018 - Sep 2018
Sparse multi-dimensional arrays for the PyData ecosystem
Contributions:82 commits, 45 PRs, 24 pushes in 3 months
multidimensional-arrayspydata
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