A library of density matrix embedding theory (DMET) for lattice models and realistic solids.
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Prerequisites
- PySCF 2.0 or higher.
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Add libdmet top-level directory to your
PYTHONPATH
and you are all set! e.g. if libdmet_preview is installed in/opt
, yourPYTHONPATH
should beexport PYTHONPATH=/opt/libdmet_preview:$PYTHONPATH
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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
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