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VQMCMolecule\nVariational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach\n\n[![Codacy Badge](https://api.codacy.com/project/badge/Grade/58a3c0672ec54e8bacf822f85962ba15)](https://app.codacy.com/gh/aromanro/VQMCMolecule?utm_source=github.com\u0026utm_medium=referral\u0026utm_content=aromanro/VQMCMolecule\u0026utm_campaign=Badge_Grade_Settings)\n[![CodeFactor](https://www.codefactor.io/repository/github/aromanro/vqmcmolecule/badge)](https://www.codefactor.io/repository/github/aromanro/vqmcmolecule)\n\nIt requires quite a lot of computation power, by default now it will start for 20 threads setting, so be sure if you try it out to have enough computing power.\n\nIt works quite well for atoms, better than Hartree-Fock with the same basis set.\nFor molecules, works for diatomic ones.\n\nThe refered formulae in the code are here: https://github.com/CompPhysics/ComputationalPhysics2/tree/gh-pages/doc/Literature in Lectures2015.pdf.\n\nThere is a description on the Computational Physics Blog: https://compphys.go.ro/variational-quantum-monte-carlo/\n\n### TOOLS\n\nThe project compiles on Windows with Visual Studio 2026 (the code can be compiled with older versions starting with VS 2015, but it's currently maintained with VS 2026 and C++ 17 or higher).\n\n### LIBRARIES\n\nThe program requires the typical VC++ runtime libraries.\nAdditional library: wxWidgets https://wxwidgets.org/.\n\n### PROGRAM IN ACTION\n\n[![Program video](https://img.youtube.com/vi/Fxb7nTo_dkM/0.jpg)](https://youtu.be/Fxb7nTo_dkM)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faromanro%2Fvqmcmolecule","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Faromanro%2Fvqmcmolecule","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faromanro%2Fvqmcmolecule/lists"}