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HPsi Computing

Computational Chemistry & Materials Science,

                                          Scientific Software, HPC, Math & Physics

HPsi
Computing

Computational Chemistry & Materials Science, Scientific Software, HPC, Math & Physics


About:

HPsi Computing is a company founded by Dr. Matej Ditte, through which he works as an independent scientist and lecturer for private and public organisations.


HPsi provides consulting, hands-on support, and training services in:

    • Development and application of models and methods in quantum chemistry and solid-state physics
    • Implementation of scientific software and workflows
    • High-performance computing
    • Mathematics, statistics, and numerical methods
    • Quantum mechanics and other fields of physics

About:

HPsi Computing is a company founded by Dr. Matej Ditte, through which he works as an independent scientist and lecturer for private and public organisations.


HPsi provides consulting, hands-on support, and training services in:

    • Development and application of models and methods in quantum chemistry and solid-state physics
    • Implementation of scientific software and workflows
    • High-performance computing
    • Mathematics, statistics, and numerical methods
    • Quantum mechanics and other fields of physics

Consulting

Analysis and development of initial concepts, project definition, and more

Hands-on support

Implementation and execution, independently or in collaboration

Training

Lectures and workshops across disciplines and levels

About the founder:

Dr. Matej Ditte earned his PhD in computational quantum chemistry at the University of Luxembourg, where he later continued as a postdoctoral researcher. He previously studied physics and solid-state physics at Comenius University in Bratislava (Slovakia) and held research positions at the University of Ostrava (Czech Republic) and the Slovak Academy of Sciences. During his studies, he also worked as a professional math and physics tutor and in an IT company.

With nine years of experience developing and applying advanced models and methods to predict the physical and chemical properties of molecules and materials, Matej specialises in electronic correlations, noncovalent interactions, solvation effects, and using computational approaches to interpret experimental data. Among his scientific achievements, he is the first author of two publications in Physical Review Letters, one of the most prestigious journals in physics.

In 2025, Matej founded HPsi Computing with the vision of bringing advanced quantum simulations, particularly quantum Monte Carlo methods, from academia to real-world applications.


You can follow him on his personal LinkedIn profile or on Google Scholar.

Development experience:
  • Van der Waals models
  • Embedding models
  • Quantum Monte Carlo methods
  • MPI/OpenMP parallelization
  • GPU offloading
  • Workflows
  • Analysis tools
Application experience:
  • Interpretation of experiments
  • Thermochemistry of reactions
  • Non-covalently bonded systems
  • Solvation effects
  • Excited states of molecules
  • Fundamental and optical gaps
  • Fractional charge

Contact:

HPsi Computing, S.à r.l.-S

2 Rue Jean Engling
L-1466 Luxembourg
Luxembourg


RCS: B299900

VAT: LU36969578


info@hpsi.lu

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