{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/qmol-grid-a-matlab-package-for-quantum","title":"QMol-grid: A MATLAB package for quantum-mechanical simulations in atomic and molecular systems","arxiv_id":"2406.17938","date":"2024-06-25","proceeding":null,"authors":["Francois Mauger","Cristel Chandre"],"abstract":"The QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems, currently implemented in one spatial dimension. It supports ground- and excited-state calculations for the Schrodinger equation, density-functional theory, and Hartree-Fock levels of theory as well as propagators for field-free and field-driven time-dependent Schrodinger equation (TDSE) and real-time time-dependent density-functional theory (TDDFT), using symplectic-split schemes. The package is written using MATLAB's object-oriented features and handle classes. It is designed to facilitate access to the wave function(s) (TDSE) and the Kohn-Sham orbitals (TDDFT) within MATLAB's environment.","url_abs":"https://arxiv.org/abs/2406.17938v3","url_pdf":"https://arxiv.org/pdf/2406.17938v3.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"qmol-grid-a-matlab-package-for-quantum","repo_url":"https://github.com/fmauger1/qmol-grid","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}