Gagliardi Research Group

pDMET

pDMET is a Python code to perform density matrix embedding theory (DMET) calculation on periodic systems. Currently, pDMET is able to compute ground-state energy as well as quasiparticle band structure using variety of quantum chemical solvers, such as: FCI, DMRG, SHCI, CCSD, CASSCF. It is available at

https://github.com/hungpham2017/pDMET

• PySCF: a Python package for quantum chemistry calculations on molecules and solids.
• pyWannier90: a Python interface for wannier90 used to construct Maximally-localized Wannier functions.

Citation:

to be updated