Strong parameter renormalization from optimum lattice model orbitals

Article

关键词: ELECTRONIC-STRUCTURE;    CORRELATED SYSTEMS;    WAVE-FUNCTIONS;    FERROMAGNETISM;    CONSTRUCTION;    TRANSITION;    FERMIONS;    SPECTRA;    DENSITY;    STATE;   

DOI  :  10.1103/PhysRevB.95.035121

来源: SCIE

【 摘 要 】

Which is the best single-particle basis to express a Hubbard-like lattice model? A rigorous variational answer to this question leads to equations the solution of which depends in a self-consistent manner on the lattice ground state. Contrary to naive expectations, for arbitrary small interactions, the optimized orbitals differ from the noninteracting ones, leading also to substantial changes in the model parameters as shown analytically and in an explicit numerical solution for a simple double-well one-dimensional case. At strong coupling, we obtain the direct exchange interaction with a very large renormalization with important consequences for the explanation of ferromagnetism with model Hamiltonians. Moreover, in the case of two atoms and two fermions we show that the optimization equations are closely related to reduced density-matrix functional theory, thus establishing an unsuspected correspondence between continuum and lattice approaches.

【 授权许可】

Free