NSF_SI2_Poster_1740112_DFT+DMFT.pdf (3.22 MB)

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

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posted on 24.04.2018 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.


NSF SI2 Award 1740112