Theoretically choosing multifunctional materials

The aim of this paper is to discuss the possibility of theoretically engineering multifunctional nanomaterials. The calculations were performed for 1D and 2D nanomaterials by using results obtained within the Hubbard model (HM). The main results of the HM are briefly reviewed. The conclusion is that the approach taken in this paper is a distinct improvement over those in the literature.In the present paper results of applications of the HM are directly used in examples of engineering nanomaterials. On the other hand, in the literature calculations were performed by ab initio methods and then fitted to the form of the Hamiltonian of the HM.