Software Framework for Strongly Correlated Materials: from DFT to DMFT

2020-02-04T17:09:16Z (GMT) by Hyowon Park
Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source computational package (and a library) combining DMFT with various DFT codes interfaced through the Wannier90 package. To test and check our implementation, we computed the density of states and the band structure of well-known correlated materials, namely LaNiO3, SrVO3, and NiO.