libDMET

A library of density matrix embedding theory (DMET) for lattice models and realistic solids.

Installation

• Prerequisites

  • PySCF 2.0 or higher.

• Add libdmet top-level directory to your PYTHONPATH and you are all set! e.g. if libdmet_preview is installed in /opt, your PYTHONPATH should be

    export PYTHONPATH=/opt/libdmet_preview:$PYTHONPATH
  

• Extensions

  • Wannier90: optional, for wannier functions as local orbitals.
  • Block2: optional, for DMRG solver.
  • Stackblock: optional, for DMRG solver.
  • Arrow: optional, for SHCI solver.

Reference

The following papers should be cited in publications utilizing the libDMET program package:

Zhi-Hao Cui, Tianyu Zhu, Garnet Kin-Lic Chan, Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory, J. Chem. Theory Comput. 2020, 16, 1, 119-129.

Tianyu Zhu, Zhi-Hao Cui, Garnet Kin-Lic Chan, Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory, J. Chem. Theory Comput. 2020, 16, 1, 141-153.

Original libDMET by Bo-Xiao Zheng.

Bug reports and feature requests

Please submit tickets on the issues page.