A library of density matrix embedding theory (DMET) for lattice models and realistic solids.
-
Prerequisites (will be automatically installed if not yet present.)
-
Just call
pip install git+https://github.com/gkclab/libdmet_preview.git@main
- or clone the repository and execute in its main directory
pip install .
- Extensions
- Wannier90: optional, for wannier functions as local orbitals.
- Block2: optional, for DMRG solver.
- Stackblock: optional, for DMRG solver.
- Arrow: optional, for SHCI solver.
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.
If you use the quantum chemistry formulation for superconductivity, please cite:
Zhi-Hao Cui, Junjie Yang, Johannes Tölle, Hong-Zhou Ye, Huanchen Zhai, Raehyun Kim, Xing Zhang, Lin Lin, Timothy C. Berkelbach, Garnet Kin-Lic Chan, Ab initio quantum many-body description of superconducting trends in the cuprates, arXiv preprint arXiv:2306.16561
Please submit tickets on the issues page.
