Experience
Researcher, Quantum Computing and HPC | Leibniz-Rechenzentrum, Garching
2021–PresentResponsibilities
- Drove the development and deployment of quantum algorithms on hybrid HPC–quantum infrastructures, in collaboration with researchers and industry users, including workflow design, performance optimization, and integration with HPC systems. Led HPC–quantum integration initiatives, coordinating across computational science, software, and infrastructure teams through software development and architecture, technical consulting, and collaborative research proposals. Mentored students and supervised projects on the application of quantum algorithms in the field of optimization problems and quantum chemistry. Designed and delivered technical training for the LRZ education portfolio.
Achievements
- Contributed to the architecture and implementation of MLIR-based compilation workflows targeting heterogeneous quantum–classical HPC accelerators. Co-developed a Python benchmarking toolchain with user-facing APIs for evaluating quantum algorithms and circuit simulators across HPC environments. Advanced the application of hybrid HPC–quantum multiscale methods for molecular simulations using QM/MM embedding. Benchmarked the performance of superconducting and ion-trap quantum computers for solving domain-specific problems. Developed scalable libraries for Hamiltonian construction and isospectral transformations using a multi-level MPI/OpenMP parallelization strategies.
- Designed and delivered specialized training programs on quantum computing and HPCQC applications for the LRZ and ISC High Performance conference, including Introduction to Quantum Computational Chemistry and Accelerated Quantum Supercomputing with CUDA-Q, developed in collaboration with NVIDIA. Developed training materials and internal presentations on quantum error correction. Materials included algorithms and exercises implemented in various frameworks, such as Qiskit, PennyLane, and CUDA-Q.
Researcher, Computational Chemistry | LMU, Munich
2018–2021Responsibilities
- Collaborated with LMU and the University of Southern California to develop and implement non-Hermitian quantum chemistry methods in the Q-Chem software package (C++), extending a large-scale HPC codebase with new algorithms and OpenMP-parallelized routines 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
2016–2018Responsibilities
- 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 in ion traps, 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
2008–2016Responsibilities
- 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.
- Description: This work developed a theoretical model to describe slow degrees of freedom in triatomic van der Waals systems using the projection operator formalism. An effective Fokker–Planck equation was deriveded to study the time evolution of the reduced distribution function for these modes.
Skills
- Quantum Computing & HPCQC: Development and application of hybrid quantum–classical algorithms for chemistry and optimization problems; design and deployment of quantum workflows integrated with classical HPC environments; experience with Qiskit, PennyLane, and CUDA-Q SDKs; familiarity with benchmarking, circuit simulation, heterogeneous quantum–classical execution, and hands-on experience across multiple quantum hardware platforms including superconducting and ion-trap systems.
- High-Performance Computing: Design, development, and optimization of computational workflows using SLURM, MPI, OpenMP, and CUDA; experienced in benchmarking and performance tuning on heterogeneous architectures using Intel VTune Profiler, GNU Gprofng, and NVIDIA Nsight Systems.
- Programming: Scientific software development in Python and C++, including object-oriented, concurrent, and functional programming; experience building scientific libraries, benchmarking tools, data-analysis utilities, and workflow automation scripts.
- Computational Chemistry & Scientific Computing: Expertise in electronic-structure methods for isolated and complex systems, including Density Functional Theory, Coupled Cluster, and multiscale approaches such as QMMM; experienced with Q-Chem, ORCA, and HYBRIDON for quantum chemistry and molecular scattering simulations.
- Technical Training & Collaboration: Experience designing and delivering technical training in quantum computing, computational chemistry, and hybrid quantum–classical workflows; comfortable supporting researchers, students, and industry users through consulting, mentoring, and technical knowledge transfer.
- Scientific Software & DevOps: HPC software packaging and dependency management with Spack; cross-platform build automation with CMake; collaborative development and version control with Git; reproducible environments with Docker and Apptainer; familiarity with CI/CD workflows for scientific software.
- Research Projects: Contributed to national and European research projects in computational chemistry, cold molecular physics, and quantum computing, including proposal preparation, technical writing, support for work packages, and collaborative project activities.
- Languages: Spanish (native), English (C1), German (B1), French (B1).
Publications
- Marco De Pascale et al. LAMINA: An MLIR-Based Translation Library for Heterogeneous Quantum-Classical Compilation, 17th Workshop on Parallel Programming and Run-Time Management Techniques for Many-Core Architectures and 15th Workshop on Design Tools and Architectures for Multicore Embedded Computing Platforms (PARMA-DITAM 2026), OASIcs, vol. 141, pp. 5:1–5:13 (2026). DOI: 10.4230/OASIcs.PARMA-DITAM.2026.5
- Thomas M. Bickley et al. Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques, Digital Discovery 4, 3427-3444 (2025). https://doi.org/10.1039/d5dd00225g
- Martín Letras et al. Towards a Unified Multi-Target MLIR-Based Compiler: A Heterogeneous Compilation Framework for High-Performance and Quantum Computing Integration, IEEE International Conference on Quantum Computing and Engineering (QCE), (2025). DOI: 10.1109/QCE65121.2025.10288
- Marco De Pascale, et al. Comparing performance of variational quantum algorithm simulations on HPC systems, IEEE International Conference on Quantum Computing and Engineering (QCE), Albuquerque, NM, USA p. 21-27 (2025). doi: 10.1109/QCE65121.2025.10287
- Mario Hernandez Vera, FSIM: A Pedagogical and Extensible HPC Framework for the Hartree-Fock Method, arXiv preprint (2025). arXiv: 2510.24968
- Mario Hernández Vera and T.-C. Jagau, 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
- Mario Hernández Vera, Roland Wester, and Franco Gianturco 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
- Received the excellence “EIFFEL” scholarship (2014) from the French Ministry for Europe and Foreign Affairs.
- Awarded the Golden Diploma of Physics promotion (2008) from Havana University.