Implementation of LDA+DMFT with the pseudo-potential-plane-wave method

We propose an efficient implementation of combining dynamical mean field theory(DMFT) with electronic structural calculation based on the local density approximation(LDA).The pseudo-potential-plane-wave method is used in the LDA part,which enables it to be applied to large systems.The full loop self consistency of the charge density has been reached in our implementation,which allows us to compute the total energy related properties.The procedure of LDA+DMFT is introduced in detail with a complete flow chart.We have also applied our code to study the electronic structure of several typical strong correlated materials,including cerium,americium and NiO.Our results fit quite well with both the experimental data and previous studies.     

Fast impurity solver for dynamical mean field theory based on second order perturbation around the atomic limit

This paper proposes an impurity solver for the dynamical mean field theory (DMFT) study of the Mott insulators, which is based on the second order perturbation of the hybridization function. After careful benchmarking with quantum Monte Carlo results on the anti-ferromagnetic phase of the Hubbard model, it concludes that this impurity solver can capture the main physical features in the strong coupling regime and can be a very useful tool for the LDA (local density approximation) +,DMFT studies of the Mott insulators with long range order.