Susi Lehtola
Academy Of Finland Research Fellow at University of Helsinki
Helsinki, Mainland Finland
Summary
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Rockstar🎓
Top SchoolSusi Lehtola is an Academy of Finland Research Fellow and theoretical physicist with 17 years of experience specializing in high-performance scientific computation, numerical methods, and linux systems. She holds a PhD from the University of Helsinki and has a track record of developing and optimizing core quantum chemistry software—most notably authoring the C++ ERKALE package and contributing significant back-end improvements to widely used projects like Psi4 and PySCF (including modernizing libxc support). Her work bridges method development and production-grade implementation, from damping and stability fixes in coupled-cluster/Hartree–Fock routines to replacing slow loops with efficient linear-algebra kernels. Before academia she worked as a systems administrator and remains an active Fedora packager maintaining scientific stacks such as FFTW, OpenBLAS and Octave. Comfortable across research visits at top institutions worldwide, she brings both deep theoretical insight and pragmatic engineering to computational materials and quantum chemistry problems.
17 years of coding experience
8 years of employment as a software developer
Doctor of Philosophy (PhD) Theoretical Physics, Doctor of Philosophy (PhD) Theoretical Physics at University of HelsinkiHelsingin ranskalais-suomalainen koulu
Finnish, English, French, Italian, German, Swedish
Stackoverflow
11reputation
101reached
0answers
1question
Github Skills (9)
quantum-chemistry10
c-language10
computational-chemistry10
cprogramming-language10
python10
c178
c118
sympy6
fortran4
Programming languages (11)
Github contributions (5)
pyscf/pyscf
Sep 2017 - Jan 2023
Python module for quantum chemistry
Role in this project:
Back-end Developer
Back-end DeveloperContributions:121 reviews, 78 commits, 69 PRs in 5 years 4 months
Contributions summary:Susi's commits primarily focus on updating and integrating with the libxc library, the core dependency for DFT calculations within the pyscf project. They modernized and updated the libxc interfaces, added support for libxc 3 and 4, and addressed compilation issues. Furthermore, the user implemented wrappers for missing libxc routines, and incorporated new basis set data.
pythonchemistryquantum-computingpython-modulequantum-chemistry
psi4/psi4
Jun 2016 - Nov 2022
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Role in this project:Back-end Developer & Computational Chemist
Back-end Developer & Computational ChemistContributions:308 reviews, 151 commits, 96 PRs in 6 years 6 months
Contributions summary:Susi primarily contributed to the implementation and optimization of electronic structure methods within the Psi4 quantum chemistry package. Their work involved adding damping functionalities to various Hartree-Fock and Coupled Hartree-Fock methods, leading to more robust and consistent calculations. The user also refactored code, improving its efficiency by replacing inefficient loops with optimized linear algebra routines. Furthermore, they addressed memory leaks and other bugs, enhancing the stability and reliability of the software. They also worked on improvements to the SAD guess.
physicschemistrypythonquantum-computingelectronic-structure
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