CV — Mario Hernández Vera, PhD

Experience

2021–Present

Responsibilities: Provided expert support to users in developing and implementing quantum algorithms, accessing high-performance computing (HPC) systems, and integrating quantum 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.

2018–2021

Responsibilities: Collaborated with the LMU and the University of Southern California on developing and implementing non-Hermitian quantum chemistry methods in 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.

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: Computed high-accuracy potential energy surfaces and state-to-state cross sections for molecular ions (NH₂⁻, H₂⁺, D₂⁺) interacting with He and H₂. Simulated velocity-map imaging of a proton-transfer reaction, linking theory with planned experiments. Demonstrated rotational cooling mechanisms of H₂⁺ and D₂⁺ in He buffer gas and proposed protocols for state-selective molecular ion preparation. Authored 7 peer-reviewed publications in physics and chemistry journals.

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.

2012–2015

Dissertation Title: Towards the understanding of cyanide/isocyanide abundances: inelastic collisions and radiative transfer calculations.
Summary of Results: Developed and applied advanced computational methods to model molecular excitation and emission processes in the interstellar medium. Computed highly correlated ab initio potential energy surfaces (PES) for cyanide/isocyanide isomers and performed large-scale quantum scattering simulations using the close-coupling and coupled-states formalisms to obtain rotational (de-)excitation rate coefficients for collisions with H₂ and He. Implemented and optimized these calculations with high-performance codes for multi-channel molecular dynamics. Integrated the resulting collisional data into radiative transfer simulations to model molecular emission spectra, demonstrating significant isomer-specific differences relevant for astrochemical diagnostics. This work resulted in 5 publications in the Monthly Notices of the Royal Astronomical Society.

2008

Dissertation Topic: Study of the dynamics of van der Waals clusters using an effective Fokker–Planck equation.

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.
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.
Quantum Computing: Development and application of hybrid quantum–classical algorithms (VQE) to compute molecular properties. Skilled in designing and optimizing quantum workflows integrated with classical HPC environments. Experienced with Qiskit, Pennylany and Cuda-Q SDKs.
DevOps : HPC software packaging and dependency management using Spack. Cross-platform build automation with CMake. Source control and collaborative development with Git. Reproducible scientific software environments using Docker.

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
Hernández Vera, M. FSIM: A Pedagogical and Extensible HPC Framework for the Hartree–Fock Method, arXiv preprint arXiv:2510.24968 (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., 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.

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.