Abel Carreras
Research Collaborator
San Sebastián, Autonomous Community of the Basque Country, Spain
Summary
👤
Senior🎓
Top SchoolAbel Carreras is a computational chemist and research collaborator with 12+ years of experience developing scientific software for molecular dynamics, phonon analysis, excited-state electronic structure, and quantum chemistry for quantum computers. Trained as a theoretical chemist (PhD, Universitat de Barcelona), he has a track record of building open-source tools—plugins for AiiDA, phonopy and LAMMPS integrations, and the cosymlib symmetry library—and automating workflows for machine-learning-ready materials data. His work spans molecular rotors and flexible-molecule dynamics to phonon anharmonicity and post–Hartree–Fock excited-state analysis, blending deep theory with pragmatic coding (notably a Python tool for extracting anharmonic phonon frequencies and linewidths). Recently he led quantum-chemistry algorithm development at Multiverse Computing and now implements Sample-based Quantum Diagonalization (SQD) at DIPC, combining tensor-network and quantum computing techniques. Colleagues value him for translating complex theoretical methods into robust, well-documented open-source software that accelerates reproducible computational research.
11 years of coding experience
11 years of employment as a software developer
PhD in Chemistry, Theoretical Chemistry, PhD in Chemistry, Theoretical Chemistry at Universitat de Barcelona
Catalan, English, Spanish, Japanese
Github Skills (27)
molecule10
symmetry10
python10
lammps10
phonon10
plugin10
materials-informatics10
dynamics10
thermodynamics10
python-api10
nuke9
phonetics9
chemistry9
gaussian9
python-bindings9
Programming languages (3)
Github contributions (5)
abelcarreras/kimonet
Oct 2019 - Nov 2022
Contributions:2 PRs, 195 pushes, 3 branches in 3 years 1 month
abelcarreras/WFNSYM
Sep 2018 - Feb 2025
Continuous symmetry measures (CSM) of electronic wave function
Contributions:268 pushes, 3 branches in 6 years 6 months
csmsymmetrywavefunction
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