/mDMET

Density matrix embedding theory for molecules

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

mpDMET

Multipurpose Density matrix embedding theory package for molecular/periodic/lattice systems

Overview:

1. Notes:

  • The molecular DMET (mdmet) uses some functions modified from those in the QC-DMET <Copyright (C) 2015 Sebastian Wouters>

2. Features:

  • Using overlap matrix to do Smith decomposition
  • Using symmetry and multiple solvers
  • Single-embedding DMET (similar to CASCI=True in QC-DMET)
  • Multi-configurational solvers: RHF, CASCI/CASSCF, DMRG-CASCI/DMRG-CASSCF
  • Lattice Hamiltonian: 1D/2D Hamiltonian

3. On progress:

  • Smith decomposition for a UHF wavefunction
  • Smith decomposition for periodic systems
  • heisenberg Hamiltonian (XXZ,...)