Dr. Mario Hernández Vera

Resume

I am a computational scientist focused on integrating quantum and high-performance computing
to solve scientific and technological challenges through scalable algorithms, hybrid workflows,
and collaborative development.

📧 marhvera@gmail.com   |   🌐 Website

Experience

Researcher, Quantum Computing and HPC | Leibniz-Rechenzentrum, Garching

2021–Present

Responsibilities

  • Supported researchers and industry users in the development and deployment of quantum algorithms on hybrid HPC–quantum infrastructures, including workflow design, performance optimization, and integration with HPC systems and quantum circuit simulators. Contributed to HPC–quantum integration initiatives through software development, technical consulting, and collaborative research proposals. Mentored students and supervised projects on the application of quantum algorithms to optimization problems and quantum chemistry. Designed and delivered technical training programs for researchers and industry partners.

Achievements

  • Contributed to MLIR-based compilation workflows targeting heterogeneous quantum–classical HPC accelerators. Co-developed a Python benchmarking toolchain 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 real-world, 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, 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

2018–2021

Responsibilities

  • 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

2016–2018

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 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

2008–2016

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.
  • 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

Publications

📒 For a complete list of publications, visit my Google Scholar profile.

Awards