Description: AMULET is a collection of tools for a first principles calculation of physical properties of strongly correlated materials.
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 a 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 i
At present, our implementation of interfaces for one of the most popular pseudopotential code, Quantum ESPRESSO, and plane wave based density functional package, ELK, allows one easy and simple DFT+DMFT calculations. The interface between AMULET and Wannier90 is ready, and thus, it drastically extends a number of band structure packages compatible with the AMULET. All band structure packages with Wannier90 interface, including VASP, can be used with the AMULET.
A segment version of the continuous time quantum Monte Carlo is the best for compounds with a large orbital degeneracy and it can operate down to very low temperatures. But it is restricted to a density-density interacting part of Hamiltonian. The Hirsch-Fye quantum Monte Carlo works at relatively large temperatures but this solver can calculate off-diagonal Green functions and perfect for cluster DMFT calculations. The Hubbard I solver is well suited for the 4f electron systems to study atomic multiplet ef