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Faculty of Humanities, Education and Social Sciences
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Luxembourg Centre for Systems Biomedicine
Luxembourg Centre for Contemporary and Digital History
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Luxembourg Centre for Socio-Environmental Systems
Researchers at the University of Luxembourg have released QMeCha, a new open-access software package designed to support advances in quantum-level simulation and modelling. The first public release of the code has been presented in the Journal of Chemical Physics, and the software is freely available on GitHub.
QMeCha enables scientists to simulate the behaviour of quantum particles, such as electrons and the nuclei of atoms, and to study how these particles interact with each other and with their environment. These simulations are essential for understanding molecular processes, chemical reactions, and the behaviour of advanced materials.
‟ By developing this open and accessible tool, the University provides researchers with a flexible platform that takes full advantage of modern high-performance computing.”
Research Scientist at the University of Luxembourg
A key feature of QMeCha is its ability to incorporate environmental effects, such as the presence of nearby molecules or external forces, directly into the simulations. The software uses advanced numerical techniques that scale well on powerful computing systems, enabling researchers to perform complex calculations efficiently on the University’s HPC infrastructure.
Since its release, QMeCha has already attracted interest from a growing community of scientists working on topics including positron–molecule interactions and intermolecular forces. In 2024, the software was also selected as a test case for the student challenge of the EUMaster4HPC, where participants worked on testing and optimising the code on high-performance computing architectures.
In the future, QMeCha will be extended to model adiabatic excitations in molecules. The software will also simulate photochemical processes and include more advanced wave functions, that are the mathematical objects used to accurately represent how quantum particles interact and influence each other.
Currently, researchers are already working to optimise the code for different computing accelerators, including specialised graphic processing units (GPUs) from companies such as NVidia and AMD.