https://github.com/pulkin/local-pyscf

Implementation of local algorithms within pyscf
https://github.com/pulkin/local-pyscf

atomic-physics condensed-matter local-algorithms many-body-physics materials-science numerical-physics perturbation-theory pyscf quantum-chemistry

Last synced: 11 months ago
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Implementation of local algorithms within pyscf

• Host: GitHub
• URL: https://github.com/pulkin/local-pyscf
• Owner: pulkin
• Created: 2017-10-09T19:30:43.000Z (over 8 years ago)
• Default Branch: master
• Last Pushed: 2018-01-19T09:51:19.000Z (over 8 years ago)
• Last Synced: 2025-06-10T21:12:04.753Z (12 months ago)
• Topics: atomic-physics, condensed-matter, local-algorithms, many-body-physics, materials-science, numerical-physics, perturbation-theory, pyscf, quantum-chemistry
• Language: Python
• Homepage:
• Size: 1.15 MB
• Stars: 5
• Watchers: 2
• Forks: 2
• Open Issues: 2
• Metadata Files:
  • Readme: README.md

Awesome Lists containing this project

README

          
Local pyscf

===========

Example implementations of local algorithms within pyscf.

Includes:

  - Local MP2 by Pulay and Saebo

  - Divide-conquer Hartree-Fock by Yang and Lee

    - Divide-conquer MP2

    - Divide-conquer CCSD

  - Density matrix embedding theory by Knizia and Chan

    - interacting and non-interacting bath

    - RHF and FCI embedded solvers

    - non-self-consistent and various self-consistent formulations