AMULET is a collection of tools for a first principles calculation of physical properties of strongly correlated materials. It is based on density functional theory (DFT) combined with dynamical mean-field theory (DMFT). The later is the best local approximation for a solution of strongly correlated problem and describes properly spin, orbital and charge degrees of freedom. Being a self-consistent time-dependent theory, DMFT treats on equal footing different energy scales that makes it applicable for an investigation of an entire phase diagram. The density functional theory is used to obtain a material specific part of the DFT+DMFT problem. The main code can perform the DFT+DMFT calculations with use of different solvers for an effective quantum impurity model. Different magnetic, electronic and structural properties can be evaluated in paramagnetic or magnetically ordered phases. The calculations of properties of chemically disordered compounds and alloys are possible within CPA+DMFT formalism. Different code features allow one to study spectral, magnetic or structural properties. At present, the code integrated with Quantum Espresso, ELK-code and Stuttgart''s TB-LMTO.

Main features

loading...

Back to top