Zhihao Cui - Postdoctoral Researcher at Columbia University

Zhihao Cui

Postdoctoral Researcher at Columbia University

New York, New York, United States

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Summary

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Rockstar

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Top School

Zhihao 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

California Institute of Technology

Bachelor 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)

C++CTeXPythonFortran

Github contributions (5)

pyscf/pyscf

Mar 2019 - Nov 2022

Python module for quantum chemistry

Role in this project:

Back-end Developer

Contributions: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.

pythonchemistryquantum-computingpython-modulequantum-chemistry

gkclab/libdmet_preview

Aug 2021 - Sep 2022

A library of density matrix embedding theory (DMET).

Contributions:2 releases, 5 reviews, 29 commits in 1 year

ab-initioeigenvaluesembedding-matrixlinear-algebracondensed-matter-physics

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