Dynamical Nonlinear Optic Coefficients from the Symmetrized Density Matrix Renormalization Group Method

Abstract

We extend the symmetrized density matrix renormalization group (SDMRG) method to compute the dynamic nonlinear optic coefficients for long chains. By computing correction vectors in the appropriate symmetry subspace we obtain the dynamic polarizabilities, $α_{ij}(ω)$, and third-order polarizabilities $γ_{ijkl}(ω,ω,ω)$ of the Hubbard and "$U-V$" chains in an $all-trans$ polyacetylene geometry, with and without dimerization. We rationalize the behavior of $\barα$ and $\barγ$ on the basis of the low-lying excitation gaps in the system. This is the first study of the dynamics of a fermionic system within the DMRG framework.