Insights into the structure of many-electron wave functions of Mott-insulating antiferromagnets: The three-band Hubbard model in full configuration interaction quantum Monte Carlo.

We investigate the ground-state wave function of a prototypical strongly correlated system, a three-band (p-d) Hubbard model of cuprates, using full configuration interaction quantum Monte Carlo. We show that the configuration interaction description of the exact ground state wave function is profoundly affected by the choice of single-particle representation, in a counterintuitive manner. Thus a broken-symmetry unrestricted Hartree-Fock basis, which at a single configuration level produces a qualitatively correct description of the antiferromagnet, results in a highly entangled exact solution consisting of high particle-hole excitations of the reference. This wave function is found to be very difficult to approximate using subspace diagonalizations. Conversely, a restricted Hartree-Fock basis, which yields at a single configuration level a qualitatively incorrect paramagnetic metal, results in a relatively rapidly converging configuration interaction expansion. Convergence can be further accelerated by adopting a natural orbital representation. Our results suggest that with the correct single-particle basis, such strongly correlated systems may be described by relatively compact wave functions. [ABSTRACT FROM AUTHOR]