Development of computational methods for the characterization of novel strongly correlated materials: from DFT to DMFT

2018-04-24T04:28:09Z (GMT) by Hyowon Park

We implement a user-friendly and open-source software package to describe electronic, vibrational, and elastic properties of strongly correlated materials. The theoretical/computational method of our new package will be based on density functional theory plus dynamical mean field theory (DFT+DMFT). Various DFT packages require different interfaces for input files and some DFT codes are not free licensed. Our DFT+DMFT code will be interfaced with efficient DFT implementations such as Siesta and require minimal user efforts with smallest choices of parameters for electronic structure calculations of strongly correlated materials.