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One particularly field of matter modeling is that of strongly correlated materials, heavy-fermion compounds with partially filled 4f or 5f orbitals. In brief, these are materials whose complex electronic structures cannot be appropriately described in terms of non-interacting entities. Here, DFT breaks down in this sense.

On the site, other questions have focused on methods like Density Functional Theory (DFT), Molecular Dynamics and recently Quantum Monte Carlo (QMC). For these methods, lists of DFT or QMC software wiki pages are available. However, there is none for DMFT.

I know some DFT codes have DMFT implemented (e.g. abinit), but are those the main ones used?

What are the most popular DMFT codes used to model strongly correlated materials?

To get the ball rolling, I found DMFTwDFT which can be downloaded here and the corresponding arxiv paper is here.

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  • $\begingroup$ Does Garnet Chan's code called "potato" count? $\endgroup$ – Nike Dattani Jul 22 '20 at 23:04
  • $\begingroup$ Seems legit! Would you like to post an answer with some details about potato? $\endgroup$ – Etienne Palos Jul 22 '20 at 23:08
  • $\begingroup$ I'd never heard of it until I googled to answer your question. I thought PySCF had DMFT but it looks like it doesn't? Seems Carlos Jiménez is the largest contributor on GitHub to Potato, so perhaps you can get him to answer! $\endgroup$ – Nike Dattani Jul 22 '20 at 23:11
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eDMFT

Link to website: eDMFT

Developer: Kristjan Haule at Rutgers University

Main features from their website:

  1. DFT+DMFT derived from the stationary Luttinger-Ward functional.
  2. Local correlated orbitals: real space (rather the usual choice of Wannier space).
  3. Exact double counting for DFT+DMFT from this paper.
  4. Impurity solvers: continuous time quantum Monte Carlo, non-crossing, and one-crossing approximations.
  5. Can calculate free energies and forces.
  6. The DFT part is obtained from an interface to Wien2K.
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