A Python code to perform density matrix embedding theory calculations for periodic system. pDMET can compute the ground-state energy as well as the quasiparticle band structure of solids.
- Cmake 2.8 or higher
- Python 3.5 or higher
- Numpy 1.8.0 or higher
- Scipy 0.10 or higher
- wannier90 and pyWannier90 library
- One-shot and self-consistent pDMET calculation
- Computing electronic band structure
Please cite this paper when you use mypDMET code in your research: Hung Q. Pham, Matthew R. Hermes, and Laura Gagliardi. Journal of Chemical Theory and Computation 2020 16 (1), 130-140, DOI: 10.1021/acs.jctc.9b00939
Abhishek Mitra, Hung Q. Pham, Riddhish Pandharkar, Matthew R. Hermes, and Laura Gagliardi. The Journal of Physical Chemistry Letters 2021 12 (48), 11688-11694, DOI: 10.1021/acs.jpclett.1c03229
This material is based upon work supported by the U.S. Department of Energy Office of Science National Quantum Information Science Research Centers. This work was also partially funded by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy through Grant DE-SC002183.