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EDMFTF:  DFT + Embedded DMFT Functional

main developer: Kristjan Haule
supported by: Gheorghe L. Pascut
hosted by: Rutgers University 

EDMFTF is a highly efficient software package implementing the combination of Density Functional Theory (DFT) with the Embedded Dynamical Mean Field Theory (EDMFT) [JPSJ 87, 041005 (2018)], which is derived from the stationary Luttinger-Ward functional [Phys. Rev. Lett. 115, 256402 (2015)]. DFT is based upon WIEN2k package.

Features:

  • The implementation is carefully designed so that it keeps the stationarity of the original functional throughout the algorithm,
  • It postulates the locality of the correlations in real space [Phys. Rev. B 115, 195107 (2010)], as opposed to more commonly chosen locality of correlations in Wannier space.
  • The single-particle Green’s function is expanded in the full potential LAPW basis, i.e. all valence states are described in the LAPW basis and are allowed to hybridize with the correlated localized subset. The single-particle Green’s function is self-consistently determined (including self-consistent electronic charge). During this convergence procedure, the correlated subset is treated dynamically, while the rest of the states are treated at the static mean field level by DFT. These states are not removed from the model nor approximated by a tight-binding model.
  • The algorithm also implements the exact double-counting of DFT and DMFT [Phys. Rev. Lett. 115, 196403 (2015)].
  • The impurity solvers include numerically exact continuous time quantum Monte Carlo (CTQMC) [Phys. Rev. B 75, 155113 (2007)], non-crossing and one-crossing approximation (NCA, OCA) [PRB 64 155111 (2001)]. The CTQMC  impurity solver is efficiently parallelized for up to 100,000 cores.
  • The current limit for the number of atoms per unit cell that the code can handle is around 100, and is limited by the WIEN2k part.

The EDMFT software package calculates

  • the total free energy [PRL 115, 256402 (2015)] and forces [PRB 94, 195146 (2016)] in the presence of strong correlations,
  • single particle spectral functions, as well as two particle susceptibilities including local DMFT vertex corrections [PRL 107, 137007 (2011)]
  • non-collinear magnetism [PRL 111, 246402 (2013)], theoretical spectroscopies, such as optics [PRL 94, 036401 (2005)], resistivity, neutron structure factor [PRL. 106, 016403 (2011)], resonant elastic X-ray scattering [Scientific Reports, volume 7, 10375 (2017)]

EDMFTF results are available in the Rutgers Materials Database.

Related Publications

Structural predictions for Correlated Electron Materials Using the Functional Dynamical Mean Field Theory Approach.
Kristjan Haule,
Journal of the Physical Society of Japan 87, 041005 (2018)

Free energy from stationary implementation of the DFT + DMFT functional.
Kristjan Haule and Turan Birol,
Phys. Rev. Lett. 115, 256402 (2015)

Exact double counting in combining the dynamical mean field theory and the density functional theory.
Kristjan Haule,
Phys. Rev. Lett. 115, 196403 (2015)

Dynamical mean-field theory within the full-potential methods: Electronic structure of CeIrIn5, CeCoIn5, and CeRhIn5.
Kristjan Haule, Chuck-Hou Yee, and Kyoo Kim,
Phys. Rev. B 115, 195107 (2010)

Quantum monte carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base.
Kristjan Haule,
Phys. Rev. B 75, 155113 (2007)

Anderson impurity model at finite coulomb interaction U : Generalized noncrossing approximation.
KristKristjan Haule,
Phys. Rev. B 64, 155111 (2001)