Ab initio Gutzwiller method: first application to plutonium

Using a density matrix approach to Gutzwiller method, we present a formalism to treat ab initio multiband tight-binding Hamiltonians including local Coulomb interaction in a solid, like, e.g., the degenerate Hubbard model. After minimization with respect to the variational parameters, the approximate ground state is obtained, providing the equilibrium properties of a material. Finally, the method is coupled to the so-called linearized muffin-tin orbitals technique. The first application to Pu is presented. (c) 2005 Elsevier B.V. All rights reserved.