Estimation of Properties of Low-lying Excited States of Hubbard Models : a Multi-configurational Symmetrized Projector Quantum Monte Carlo Approach

We present in detail the recently developed multiconfigurational symmetrized-projector quantum Monte Carlo (MSPQMC) method for excited states of the Hubbard model. We describe the implementation of the Monte Carlo method for a multiconfigurational trial wavefunction. We give a detailed discussion of issues related to the symmetry of the projection procedure which validates our Monte Carlo procedure for excited states. In this context we discuss various averaging procedures for the Green function and present an analysis of the errors incurred in these procedures. We study the ground state energy and correlation functions of the one-dimensional Hubbard model at half-filling to confirm these analyses. We then study the energies and correlation functions of excited states of Hubbard chains. Hubbard rings away from half-filling are also studied and the pair binding energies for holes of 4n and 4n + 2 systems are compared with the Bethe ansatz results of Fye, Martins and Scalettar. Our study of the two-dimensional Hubbard model includes the 4×2 ladder and the 3×4 lattice with periodic boundary conditions. The 3×4 lattice is non-bipartite and amenable to exact diagonalization studies and is therefore a good candidate for checks on the method. We are able to reproduce accurately the energies of ground and excited states, both at and away from half-filling. We study the properties of the 4× 2 Hubbard ladder with bond-alternation as the correlation strength and filling are varied. The method reproduces the correlation functions accurately. We also examine the severity of sign-problem for oneand two-dimensional systems.