Software Framework for Strongly Correlated Materials: from DFT to DMFT
Hyowon Park
10.6084/m9.figshare.11800782.v1
https://figshare.com/articles/presentation/Software_Framework_for_Strongly_Correlated_Materials_from_DFT_to_DMFT/11800782
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.
2020-02-04 17:11:50
NSF-CSSI-2020-Talk
DFT
DMFT
Python
Strongly correlated material
Condensed Matter Physics