Alexander Buccheri
Scientific Software Engineer at Max Planck Institute for the Structure and Dynamics of Matter
Hamburg, Germany
Summary
👤
Senior🎓
Top SchoolAlexander Buccheri is a scientific software engineer based in Hamburg with nine years’ experience building and maintaining high-performance codes for electronic structure and atomistic simulation. He holds an M.Phys and a DPhil in Materials Science from Oxford and Leicester, and transitioned from postdoctoral research to engineering roles at leading institutions including the Max Planck Institute. Alexander is a hands-on Fortran (F90/2003), C++ and Python developer who has improved core APIs, parallel data coherence, and charge-handling routines in the widely used DFTB+ package. His work shows a blend of deep scientific understanding and pragmatic software design—refactoring legacy Fortran while adding modern data-consistency checks for MPI simulations. Comfortable across research and production codebases, he excels at translating complex electronic-structure requirements into robust, testable subroutines. A detail-oriented contributor, he often focuses on subtle correctness and ordering issues that pay off in large-scale parallel runs.
9 years of coding experience
5 years of employment as a software developer
DPhil, Materials Science, DPhil, Materials Science at University of OxfordMaster's degree (M.Phys), Physics, 1:1, Master's degree (M.Phys), Physics, 1:1 at University of Leicester
Github Skills (5)
fortran10
api10
apidoc10
scientific-computing9
computational-chemistry9
Programming languages (4)
Github contributions (5)
dftbplus/dftbplus
Nov 2019 - Jun 2020
DFTB+ general package for performing fast atomistic simulations
Role in this project:
Back-end Developer
Back-end DeveloperContributions:41 commits, 4 PRs, 19 comments in 7 months
Contributions summary:Alexander primarily contributed to the DFTB+ API, focusing on modifying and extending core functionalities related to atomic ordering and charge handling. The user implemented and refined subroutines and functions within the `mainapi.F90` and `mmapi.F90` files, updating the code to correctly handle changes in atomic ordering during parallel simulations and incorporating methods for setting and retrieving shell-resolved charges. Further contributions involved refactoring code and improving data consistency across MPI processes by incorporating coherence checks, which suggests work on ensuring data integrity in parallel simulations.
quantum-mechanicssimulationsatomistic-simulationssimulationdftb
nomad-coe/greenX
Sep 2021 - Nov 2022
Library for Green’s function based electronic structure theory calculations
Contributions:66 reviews, 80 commits, 20 PRs in 1 year 1 month
exascalefortrangreens-functions
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