Holger Kruse
Senior Scientist at Pending AI
Berlin, Germany
Summary
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Rockstar🎓
Top SchoolHolger Kruse is a senior scientist and theoretical chemist with 11 years of experience applying and developing electronic-structure methods for biomolecular and supramolecular systems. He holds a PhD from the University of Münster and has blended academic research on RNA/DNA structure with applied work in research institutes and industry, now at Pending AI in Berlin. A hands-on contributor to the widely used open-source Psi4 project and the psi4numpy teaching tools, his commits advanced DFT functionals, ECPs and implemented a PCM solver and density-fitted MP2 routines—showing deep expertise in numerical tensor work and performance-sensitive backend development. Holger’s profile bridges rigorous quantum-chemical theory and practical software engineering, enabling reproducible, high-performance computational chemistry workflows. Notably, his contributions emphasize both algorithmic innovation (NAF, density fitting) and test-driven enhancements, underscoring a commitment to robust, educational code.
11 years of coding experience
7 years of employment as a software developer
Doctor of Philosophy - PhD, Theoretical Chemistry, Doctor of Philosophy - PhD, Theoretical Chemistry at University of Münster
English, German, Dutch, Czech
Github Skills (12)
algorithm10
algorithms10
quantum-chemistry10
c-language10
computational-chemistry10
cprogramming-language10
python10
scientific-computing10
implement10
numpy10
numerical-methods9
scipy8
Programming languages (4)
Github contributions (5)
psi4/psi4
Dec 2017 - Feb 2022
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Role in this project:
Back-end Developer
Back-end DeveloperContributions:219 reviews, 188 commits, 90 PRs in 4 years 2 months
Contributions summary:Holger's commits primarily involve modifying and expanding the functionality of the `psi4/psi4` repository, which focuses on quantum chemistry. They made a series of changes to density functional theory (DFT) functional implementations and related files, modifying parameters, adding new functionals, and adjusting integration methods. Moreover, they also made modifications to ECP parameters and added a PCM solver for improved calculation results.
physicschemistrypythonquantum-computingelectronic-structure
psi4/psi4numpy
Nov 2018 - Mar 2019
Combining Psi4 and Numpy for education and development.
Role in this project:Back-end Developer
Back-end DeveloperContributions:6 commits, 1 PR, 7 comments in 3 months
Contributions summary:Holger primarily contributed to the implementation of a density-fitted MP2 algorithm, a core computational chemistry component. Their work involved modifying and expanding existing code related to natural auxiliary functions (NAF), a method for reducing computational cost. The commits demonstrate a focus on numerical computation, tensor manipulation, and the application of mathematical concepts within a scientific computing context. They also added test functionality.
pythonnumpypsipsi4scipy
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