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Full charge self-consistence (CSC) over the electron density has beenimplemented into the local density approximation plus dynamical mean-fieldtheory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbitalmethod (FP-LMTO). Computational details on the construction of the electrondensity from the density matrix are provided. The method is tested on theprototypical charge-transfer insulator NiO using a simple static Hartree-Fockapproximation as impurity solver. The spectral and ground state properties ofbcc Fe are then addressed, by means of the spin-polarized T-matrix fluctuationexchange solver (SPTF). Finally the permanent magnet SmCo$_5$ is studied usingmultiple impurity solvers, SPTF and Hubbard I, as the strength of the localCoulomb interaction on the Sm and Co sites are drastically different. Thedeveloped CSC-DMFT method is shown to in general improve on materialsproperties like magnetic moments, electronic structure and the materialsdensity.

Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: methodology and applications