Kyle Bystrom
Research Fellow at Simons Foundation
Cambridge, Massachusetts, United States
Summary
👤
Senior🎓
Top SchoolKyle Bystrom is a computational scientist and Research Fellow at the Simons Foundation’s Flatiron Institute, bringing a decade of interdisciplinary experience at the intersection of chemistry, materials science, physics, applied math, and computer science with applications in electronics and renewable energy. He holds a PhD in Engineering/Applied Physics from Harvard and has contributed impactful open-source code to flagship projects like PySCF and pymatgen, improving quantum-chemistry performance and materials-analysis interfaces. Kyle’s work combines high-performance backend development, rigorous testing and documentation, and practical tools for DFT and materials modeling—skills honed during roles at Harvard, Berkeley Lab, and UC Berkeley. Based in Cambridge, MA, he pairs deep computational expertise with a habit of shipping reproducible research, and outside the lab he’s a competitive distance runner, a discipline that informs his steady, performance-oriented approach to scientific software.
10 years of coding experience
3 years of employment as a software developer
Bachelor of Science - BS, Chemistry, Bachelor of Science - BS, Chemistry at University of California, BerkeleyDoctor of Philosophy - PhD, Engineering Physics/Applied Physics, Doctor of Philosophy - PhD, Engineering Physics/Applied Physics at Harvard University Graduate School of Arts and Sciences
English
Github Skills (16)
interface-builder10
quantum-chemistry10
user-interface10
science10
performance-optimization10
python10
interface-design10
materials-informatics10
material-components9
testing9
c119
material39
c179
material-design9
linear-algebra8
Programming languages (6)
Github contributions (5)
pyscf/pyscf
May 2021 - Nov 2022
Python module for quantum chemistry
Role in this project:
Back-end Developer
Back-end DeveloperContributions:9 reviews, 30 commits, 7 PRs in 1 year 6 months
Contributions summary:Kyle primarily focused on improving the performance and functionality of the PySCF quantum chemistry module. Their contributions include fixing cache allocation and screening issues within the `nr_sgx_direct.c` file. The user also made changes to the `sgx.py` and `sgx_jk.py` files, likely related to implementing or refining the SGX (Stochastic Grid eXchange) method for efficient calculation of the J and K matrices within the Hartree-Fock and DFT calculations. The user's work included refactoring code and adding examples and unit tests.
python-modulesquantum-chemistry
materialsproject/pymatgen
May 2019 - Jun 2019
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
Role in this project:Backend Developer
Backend DeveloperContributions:13 commits, 2 PRs, 2 comments in 16 days
Contributions summary:Kyle primarily focused on developing and modifying core classes and methods within the `pymatgen` library. Their contributions involved creating and refining interface classes, which are likely crucial for materials analysis. Further contributions were focused on documentation and tests, indicating a focus on code clarity and maintainability. Their work aligns with the project's goals of building a robust materials analysis tool.
pymatgenpythonsciencematerials-sciencematerials-informatics
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