{"id":45673,"date":"2026-02-20T14:49:52","date_gmt":"2026-02-20T13:49:52","guid":{"rendered":"https:\/\/www.uni.lu\/fstm-en\/?post_type=news&#038;p=45673"},"modified":"2026-03-02T09:56:59","modified_gmt":"2026-03-02T08:56:59","slug":"qmecha-a-new-quantum-simulation-software","status":"publish","type":"news","link":"https:\/\/www.uni.lu\/fstm-en\/news\/qmecha-a-new-quantum-simulation-software\/","title":{"rendered":"QMeCha: A new quantum simulation software"},"content":{"rendered":"\n<section class=\"wp-block-unilux-blocks-free-section section\"><div class=\"container xl:max-w-screen-xl\">\n<p>Researchers at the University of Luxembourg have released&nbsp;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&nbsp;<a href=\"https:\/\/doi.org\/10.1063\/5.0311994)\" target=\"_blank\" rel=\"noreferrer noopener\"><em>Journal of Chemical Physics<\/em><\/a>, and the software is freely available on&nbsp;<a href=\"https:\/\/github.com\/QMeCha.\" target=\"_blank\" rel=\"noreferrer noopener\">GitHub<\/a>.&nbsp;<\/p>\n\n\n\n<p>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.  <\/p>\n\n\n<div class=\"wp-block-unilux-blocks-spacer is-spacer-size-sm\"><\/div>\n\n\n<section class=\"wp-block-unilux-blocks-quote-people\">\n    <div class=\"quote-people\" role=\"group\">\n        <figure class=\"quote-people__body\">\n            <blockquote class=\"quote-people__blockquote\">\n    <span class=\"quote-people__quote\">\u201f<\/span>\n    By developing this open and accessible tool, the University provides researchers with a flexible platform that takes full advantage of modern high-performance computing.\u201d\n<\/blockquote>\n<div class=\"wp-block-unilux-blocks-wrapper quote-people__visual\"><figure class=\"wp-block-dev4-reusable-blocks-image  object-fit--cover\">\n    \n<img decoding=\"async\" class=\"wp-block-image unilux-custom-image-block\"\n                alt=\"\"\n            src=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/02\/20144549\/Capture-decran-2026-02-20-a-14.45.24.png\"\n                srcset=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/02\/20144549\/Capture-decran-2026-02-20-a-14.45.24-300x209.png 300w, https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/02\/20144549\/Capture-decran-2026-02-20-a-14.45.24.png 769w\"\n                style=\"object-position: 50.00% 50.00%; font-family: &quot;object-fit: cover; object-position: 50.00% 50.00%;&quot;; aspect-ratio: 1\/1; object-fit: cover; width: 100%;\"\n        loading=\"lazy\"\n\/>    <\/figure><\/div>\n\n<div class=\"wp-block-unilux-blocks-wrapper quote-people__figcaption\">\n<p class=\"quote-people__author wp-block-unilux-blocks-plain-text\">Dr. Matteo Barborini<\/p>\n\n\n<p class=\"quote-people__position wp-block-unilux-blocks-plain-text\">Research Scientist at the University of Luxembourg <\/p>\n\n<div class=\"wp-block-unilux-blocks-simple-cta\">\n    <a\n        href=\"https:\/\/www.uni.lu\/fstm-en\/people\/matteo-barborini\/\"\n        title=\"View Profile\"\n        class=\"link-text link-text--icon quote-people__link\"\n        target=\"\"\n    >\n        <span class=\"link-text__body\">\n            <span class=\"link-text__name\">View profile<\/span>\n        <\/span>\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--arrow-right \"><use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\"><\/use><\/svg>    <\/a>\n<\/div>\n<\/div>\n        <\/figure>\n    <\/div>\n<\/section>\n\n<div class=\"wp-block-unilux-blocks-spacer is-spacer-size-sm\"><\/div>\n\n\n<p>A key feature of&nbsp;QMeCha&nbsp;is its ability to incorporate environmental effects,&nbsp;such as the presence of nearby molecules or external forces,&nbsp;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&nbsp;the University\u2019s&nbsp;HPC infrastructure.&nbsp;<\/p>\n\n\n\n<p>Since its release, QMeCha has already attracted interest from a growing community of scientists working on topics including positron\u2013molecule interactions and intermolecular forces. In 2024, the software was also selected as a test case for the student challenge of the <a href=\"https:\/\/eumaster4hpc.uni.lu\">EUMaster4HPC<\/a>, where participants worked on testing and optimising the code on high-performance computing architectures. <\/p>\n\n\n\n<p>In the future,&nbsp;QMeCha&nbsp;will be extended to&nbsp;model&nbsp;adiabatic excitations in molecules. The software will also&nbsp;simulate photochemical processes&nbsp;and&nbsp;include more&nbsp;advanced&nbsp;wave functions,&nbsp;that are&nbsp;the&nbsp;mathematical&nbsp;objects&nbsp;used&nbsp;to accurately&nbsp;represent&nbsp;how quantum particles interact and influence each other.&nbsp;<\/p>\n\n\n\n<p>Currently, researchers are already working to&nbsp;optimise&nbsp;the code for different computing accelerators, including&nbsp;specialised&nbsp;graphic&nbsp;processing units&nbsp;(GPUs) from companies such as NVidia and AMD.&nbsp;&nbsp;<\/p>\n<\/div><\/section>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":325,"featured_media":45675,"template":"","format":"standard","meta":{"featured_image_focal_point":[],"show_featured_caption":false,"ulux_newsletter_groups":"","uluxPostTitle":"","uluxPrePostTitle":"","_trash_the_other_posts":false,"_price":"","_stock":"","_tribe_ticket_header":"","_tribe_default_ticket_provider":"","_tribe_ticket_capacity":"0","_ticket_start_date":"","_ticket_end_date":"","_tribe_ticket_show_description":"","_tribe_ticket_show_not_going":false,"_tribe_ticket_use_global_stock":"","_tribe_ticket_global_stock_level":"","_global_stock_mode":"","_global_stock_cap":"","_tribe_rsvp_for_event":"","_tribe_ticket_going_count":"","_tribe_ticket_not_going_count":"","_tribe_tickets_list":"[]","_tribe_ticket_has_attendee_info_fields":false},"news-category":[],"news-topic":[14],"organisation":[31,29],"authorship":[325],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO Premium plugin v22.3 (Yoast SEO v22.3) - 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