Experience
Researcher, Quantum Computing and HPC | Leibniz-Rechenzentrum, Garching
2021–Present- Responsibilities: Provided expert support to users in developing and implementing quantum algorithms, accessing high-performance computing (HPC) systems, and developing tailored solutions for running quantum and scientific software/workflows. Mentored students and supervised research projects in quantum computing. Contributed to quantum–HPC integration through consulting, software development, and proposal preparation. Designed and delivered training courses on the practical applications of quantum algorithms.
- Achievements: Co-developed a Python toolchain for benchmarking quantum algorithms and circuit simulators. Advanced HPC–quantum multiscale methods for complex chemical systems. Built libraries for molecular Hamiltonians and isospectral transformations with hybrid parallelization (OpenMP/MPI). Contributed to MLIR-based compilation tools for heterogeneous quantum–classical HPC accelerators. Designed and delivered from the ground up the training course, Introduction to Quantum Computational Chemistry, focusing on the application of quantum algorithms to chemical problems.
Researcher, Computational Chemistry | LMU, Munich
2018–2021- Responsibilities: Collaborated with LMU and the University of Southern California on developing and implementing non-Hermitian quantum chemistry methods into the leading academic Q-Chem software (C++), to model strong-field ionization and electronic resonances.
- Achievements: Designed and benchmarked a resolution-of-the-identity MP2 (RI-MP2) approach using complex-valued Gaussian basis functions, enabling efficient and accurate computation of Stark and autoionizing resonances in molecular systems. Conducted computational studies on strong-field ionization of polyacenes, establishing relationships between molecular anisotropy, field orientation, and ionization dynamics. Contributed to discussions and presentations at LMU and Symposia on Theoretical Chemistry. Authored several publications in the Journal of Chemical Physics that received positive reception.
Researcher, Quantum Dynamics | University of Innsbruck
2016–2018- Responsibilities: Investigated cold ion–molecule collisions and reaction dynamics using ab initio quantum scattering and molecular imaging simulations. Developed and optimized scientific codes (ASPIN, HYBRIDON) for close-coupling and hyperspherical coordinate methods applied to reactive and inelastic molecular processes in ion traps experiments.
- Achievements: Executed high-accuracy quantum dynamics simulations to compute potential energy surfaces and reaction cross sections for various molecular systems, providing fundamental chemical insights. Developed and applied predictive theoretical models for complex molecular ion reactions, enabling the direct comparison with planned experimental velocity-map imaging data. Demonstrated novel mechanisms for molecular state control, leading to proposals for state-selective molecular preparation protocols. Authored 7 peer-reviewed publications in leading physics and chemistry journals.
Instructor of General Physics | University of Havana
2008–2016- Responsibilities: Taught lectures and laboratory sessions in Electromagnetism, Molecular Physics, and Classical Mechanics for undergraduate students in physics and engineering.
- Achievements: Improved theoretical physics teaching materials and earned excellent evaluations from the Department of General Physics for instructional performance.
Education
PhD, Chemical Physics | University of Le Havre, Normandy
2012–2015- Dissertation Title: Towards the understanding of cyanide/isocyanide abundances: inelastic collisions and radiative transfer calculations.
- Summary of Results: Developed and applied advanced high-performance computational methods to model fundamental molecular excitation and emission processes, crucial for understanding the interstellar medium. Executed highly correlated ab initio calculations to derive complex potential energy surfaces (PES) and performed quantum scattering simulations to determine molecular collision rates. Implemented and optimized these multi-channel molecular dynamics calculations using high-performance codes across HPC platforms. Integrated the complete dataset into radiative transfer simulations to model emission spectra, providing isomer-specific diagnostics used in astrochemical analysis. This work resulted in 5 publications in the Monthly Notices of the Royal Astronomical Society.
Diploma, Physics | University of Havana
2008- Dissertation Topic: Study of the dynamics of van der Waals clusters using an effective Fokker–Planck equation.
Skills
- Languages: Spanish (native), English (C1), German (B1), French (B1).
- High-Performance Computing: Design, development, and optimization of large-scale computational workflows using HPC tech such as SLURM, MPI, OpenMP, and CUDA. Experienced in benchmarking and performance tuning on heterogeneous architectures using Intel VTune Profiler, GNU Gprofng, and CUPTI library.
- Programming: Object-oriented, concurrent, and functional programming in Python and C++; experience developing scientific libraries, analysis tools, and workflow automation scripts.
- Quantum Computing: Development and application of hybrid quantum–classical algorithms for optimization and chemistry problems; skilled in designing and optimizing quantum workflows integrated with classical HPC environments; experienced with Qiskit, PennyLane, and CUDA-Q SDKs.
- DevOps: HPC software packaging and dependency management with Spack; cross-platform build automation using CMake; collaborative development and version control with Git; reproducible scientific environments using Docker and Apptainer; experience with CI/CD workflows for scientific software.
- Computational Methods: Expertise in electronic-structure calculations for isolated and complex systems using Density Functional Theory, Coupled Cluster, and multiscale methods (QMMM). Experienced with Q-Chem and ORCA for quantum chemistry, and with HYBRIDON for quantum molecular scattering simulations.
- Projects Development : I have contributed to several national (German, Austrian and French) and European research projects across computational chemistry, cold molecular physics, and quantum computing, supporting scientific development as well as collaborative workflows. My involvement includes participating in the creation of research proposals, preparing technical sections, supporting work packages, and assisting with project management activities.
Publications
- Bickley, T. M., Mingare, A., Weaving, T., Williams de la Bastida, M., Wan, S., Nibbi, M., Seitz, P., Ralli, A., Love, P. J., Chung, M., Hernández Vera, M., Schulz, L., and Coveney, P. V. Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques, arXiv preprint arXiv:2505.16796 (2025). View on arXiv
- De Pascale, M., Bauer, T. V., Gambo, Y. J., Hernández Vera, M., Huber, S., Mete, B., Jamadagni, A., Bentellis, A., Oliv, M., Iapichino, L., and Lorenz, J. M. Comparing performance of variational quantum algorithm simulations on HPC systems, arXiv preprint arXiv:2507.17614 (2025). View on arXiv
- Hernández Vera, M. FSIM: A Pedagogical and Extensible HPC Framework for the Hartree–Fock Method, arXiv preprint arXiv:2510.24968 (2025). View on arXiv
- Hernández Vera, M., and Jagau, T.-C. Resolution-of-the-identity second-order Møller–Plesset perturbation theory with complex basis functions: Benchmark calculations and applications to strong-field ionization of polyacenes, J. Chem. Phys., 152, 174103 (2020). DOI: 10.1063/5.0004843
- Hernández Vera, M., Wester, R., and Gianturco, F. A. The H2+ + He proton transfer reaction: quantum reactive differential cross sections to be linked with future velocity mapping experiments, J. Phys. B: At. Mol. Opt. Phys., 51, 014004 (2018). DOI: 10.1088/1361-6455/aa97b0
📒 For a complete list of publications, visit my Google Scholar profile.
Awards
- Awarded the Golden Diploma of Physics promotion (2008) from Havana University.
- Received the excellence “EIFFEL” scholarship (2014) from the French Ministry for Europe and Foreign Affairs.