https://github.com/aromanro/vqmcmolecule

Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach
https://github.com/aromanro/vqmcmolecule

computational computational-physics fokker-planck langevin physics quantum quantum-chemistry quantum-chemistry-methods quantum-chemistry-programs quantum-mechanics quantum-monte-carlo variational-monte-carlo wxwidgets wxwidgets-applications

Last synced: 3 months ago
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Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach

• Host: GitHub
• URL: https://github.com/aromanro/vqmcmolecule
• Owner: aromanro
• License: gpl-3.0
• Created: 2020-02-16T11:57:26.000Z (almost 5 years ago)
• Default Branch: master
• Last Pushed: 2024-02-08T09:40:34.000Z (12 months ago)
• Last Synced: 2024-10-10T22:14:35.380Z (3 months ago)
• Topics: computational, computational-physics, fokker-planck, langevin, physics, quantum, quantum-chemistry, quantum-chemistry-methods, quantum-chemistry-programs, quantum-mechanics, quantum-monte-carlo, variational-monte-carlo, wxwidgets, wxwidgets-applications
• Language: C++
• Homepage:
• Size: 203 KB
• Stars: 13
• Watchers: 5
• Forks: 4
• Open Issues: 3
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# VQMCMolecule

Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach

[![Codacy Badge](https://api.codacy.com/project/badge/Grade/58a3c0672ec54e8bacf822f85962ba15)](https://app.codacy.com/gh/aromanro/VQMCMolecule?utm_source=github.com&utm_medium=referral&utm_content=aromanro/VQMCMolecule&utm_campaign=Badge_Grade_Settings)

[![CodeFactor](https://www.codefactor.io/repository/github/aromanro/vqmcmolecule/badge)](https://www.codefactor.io/repository/github/aromanro/vqmcmolecule)

It 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.

It works quite well for atoms, better than Hartree-Fock with the same basis set.

For molecules, works for diatomic ones.

The refered formulae in the code are here: https://github.com/CompPhysics/ComputationalPhysics2/tree/gh-pages/doc/Literature in Lectures2015.pdf.

There is a description on the Computational Physics Blog: https://compphys.go.ro/variational-quantum-monte-carlo/

### PROGRAM IN ACTION

[![Program video](https://img.youtube.com/vi/Fxb7nTo_dkM/0.jpg)](https://youtu.be/Fxb7nTo_dkM)