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Implementation of local algorithms within pyscf

Python 100.00%
quantum-chemistry atomic-physics perturbation-theory numerical-physics materials-science condensed-matter pyscf local-algorithms many-body-physics

local-pyscf's Introduction

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

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