Modified Iterated perturbation theory in the strong coupling regime and its application to the 3d FCC lattice

The Dynamical Mean-Field theory(DMFT) approach to the Hubbard model requires a method to solve the problem of a quantum impurity in a bath of non-interacting electrons. Iterated Perturbation Theory(IPT)[1] has proven its effectiveness as a solver in many cases of interest. Based on general principles and on comparisons with an essentially exact Continuous-Time Quantum Monte Carlo (CTQMC)[2], here we show that the standard implementation of IPT fails when the interaction is much larger than the bandwidth. We propose a slight modification to the IPT algorithm by requiring that double occupancy calculated with IPT gives the correct value. We call this method IPT-$D$. We show how this approximate impurity solver compares with respect to CTQMC. We consider a face centered cubic lattice(FCC) in 3d for different physical properties. We also use IPT-$D$ to study the thermopower using two recently proposed approximations[3]$S^*$ and $S_{Kelvin}$ that do not require analytical continuation and show how thermopower is essentially the entropy per particle in the incoherent regime but not in the coherent one.[1]H.Kajueter et al. Phys. Rev. Lett. 77, 131(1996)[2]P. Werner, et al. Phys. Rev. Lett. 97, 076405(2006)[3]B.S. Sriram Shastry Rep. Prog. Phys. 72 016501(2009)