ComDMFT

Beyond-DFT with localized orbitals

General information

Code homepage: https://www.bnl.gov/comscope/software/comscope-software-packages.php

Full documentation: https://github.com/comscope/comdmft

Source code: https://github.com/comscope/ComDMFT

Detailed information

Short description: ComDMFT is an ab initio code for simulating correlated quantum materials with crystalline symmetry. It combines the LQSGW code's DFT or qsGW calculations with an impurity problem describing strong on-atom correlations. The impurity problem is set up using Wannier90 and cRPA, and is solved with DMFT and the ComCTQMC impurity solver.