Software

fcDMFT

fcDMFT is a software package for performing ab initio full cell dynamical mean-field theory (DMFT) calculations for periodic systems. It is based on the PySCF quantum chemistry software package and written in Python. Several features of fcDMFT include:

  • All electron GW+DMFT and HF+DMFT

  • Quantum chemistry Green's function impurity solvers (CCSD, DMRG, DMRG-MRCI, FCI/ED)

  • Molecular and periodic GW/RPA

  • Orbital localization and efficient integral transformation

kccgf

kccgf is a Python implementation of periodic coupled-cluster Green's function (CCGF) for simulating photoemission spectra of solids. Acceleration techniques including active-space self-energy correction and model order reduction are implemented to enable k-point CCGF calculations of realistic materials.