Frederick Stein
Professional Support at Center for Advanced Systems Understanding
Görlitz, Saxony, Germany
Summary
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Rockstar🎓
Top SchoolFrederick Stein is a computational chemist-turned-software engineer with 7 years of experience building and optimizing high-performance scientific software. Based in Görlitz, he is a core developer and backend contributor to the widely used CP2K quantum chemistry package, where he improved MPI-based message passing, parallelization, and performance-critical data layouts. His academic path (PhD in Computational Chemistry) and postdoctoral work at Universität Zürich focused on porting correlated quantum-chemical methods to HPC hardware and creating training data for ML-enhanced potentials, blending deep domain knowledge with practical software engineering. Now in professional support at the Center for Advanced Systems Understanding, he combines hands-on code refactoring and object-oriented design with user-facing support and hardware testing, a mix that makes him equally comfortable debugging low-level parallel comms and translating research needs into robust HPC implementations.
7 years of coding experience
1 year of employment as a software developer
Master of Science - MS, Chemie, Master of Science - MS, Chemie at Technische Universität DresdenDoctor of Philosophy - PhD, Computational Chemistry, Doctor of Philosophy - PhD, Computational Chemistry at Universität Zürich | University of ZurichBachelor of Science - BS, Chemie, Bachelor of Science - BS, Chemie at TU Dresden
German, English, French
Github Skills (5)
fortran10
mpi10
quantum-chemistry10
hpc10
parallel-computing10
Programming languages (3)
Github contributions (5)
cp2k/cp2k
Dec 2022 - Jan 2023
Quantum chemistry and solid state physics software package
Role in this project:
Back-end Developer
Back-end DeveloperContributions:77 reviews, 17 commits, 398 PRs in 1 month
Contributions summary:Frederick primarily focused on improving the message passing and parallelization capabilities of the CP2K software. They implemented a switch between MPI and MPI_F08 and refactored the code to require contiguous arrays for improved performance. The contributions involved extensive modifications to the `message_passing.F` and related files, indicating a deep understanding of the software's communication infrastructure and parallel computing aspects. Furthermore, they made significant changes to support the use of `mpi_f08`.
physicsmaterial-sciencechemistryquantum-computingsolid-state-physics
fstein93/dbcsr
Dec 2022 - Jul 2024
DBCSR: Distributed Block Compressed Sparse Row matrix library
Contributions:7 pushes, 7 branches in 1 year 6 months
sparsematrix-librarydata-storagematrixblas
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