5 research outputs found
Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: methodology and applications
Full charge self-consistence (CSC) over the electron density has been
implemented into the local density approximation plus dynamical mean-field
theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital
method (FP-LMTO). Computational details on the construction of the electron
density from the density matrix are provided. The method is tested on the
prototypical charge-transfer insulator NiO using a simple static Hartree-Fock
approximation as impurity solver. The spectral and ground state properties of
bcc Fe are then addressed, by means of the spin-polarized T-matrix fluctuation
exchange solver (SPTF). Finally the permanent magnet SmCo is studied using
multiple impurity solvers, SPTF and Hubbard I, as the strength of the local
Coulomb interaction on the Sm and Co sites are drastically different. The
developed CSC-DMFT method is shown to in general improve on materials
properties like magnetic moments, electronic structure and the materials
density.Comment: 10 pages, 5 figure