NSF_SI2_Talk_1740112_DFT+DMFT.pdf (1.16 MB)
Development of computational methods for the characterization of novel strongly correlated materials: from DFT to DMFT
Version 2 2018-04-30, 04:31
Version 1 2018-04-24, 04:34
presentation
posted on 2018-04-30, 04:31 authored by Hyowon ParkHyowon ParkWe 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.