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pDMET: Density matrix embedding theory for periodic systems

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.

Prerequisites

  • Cmake 2.8 or higher
  • Python 3.5 or higher
  • Numby 1.8.0 or higher
  • Scipy 0.10 or higher
  • wannier90 and pyWannier90 library

How to cite?

Please cite this paper when you use pDMET code in your research: H. Q. Pham, M. R. Hermes, L. Gagliardi; Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory, J. Chem. Theory Comput., 2019, ASAP.

Acknowledgment:

This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences through the Nanoporous Materials Genome Center under award DE-FG02-17ER16362.