Variational study of the extended Hubbard-Holstein model on clusters of variable site spacing

Abstract

We study the complete extended Hubbard-Holstein Hamiltonian on a four-site chain with equally spaced sites, with spacing-dependent electronic interaction parameters evaluated in terms of Wannier functions built from Gaussian atomic orbitals. By successive application of generalized displacement and squeezing transformations, an effective polaronic Hamiltonian is obtained, containing a purely phonon-induced, long-range intersite charge interaction. The phase diagrams for N=1,2,3,4 electrons have been determined by variational minimization of the sum of the electronic and the phononic energy, paying special attention to the effects of the above mentioned phonon-induced long-range interaction. To characterize the physics of each ground state, we have evaluated how variations of the site spacing affect the behavior of several correlation functions of experimental interest, with the aim of representing lattice deformation effects, either spontaneous or induced by external pressure.