High-Order Coupled Cluster Method (CCM) Formalism 3: Finite-Size CCM

TL;DR

This paper extends high-order coupled cluster method (CCM) formalism to finite-size systems, demonstrating its ability to exactly reproduce ground and excited state energies for small spin chains without symmetry assumptions.

Contribution

It introduces a finite-size CCM approach that can exactly match exact diagonalization results for small spin systems, expanding CCM's applicability beyond the infinite lattice limit.

Findings

Exact reproduction of ground-state energies for small spin chains.

Exact excitation energy gaps matching diagonalization results.

Demonstration of finite-size CCM's capability without symmetry constraints.

Abstract

Recent developments of high-order CCM have been to extend existing formalism and codes to $s \ge \frac 12$ for both the ground and excited states, and independently to "generalised" expectation values for a wide range of one- and two-body spin operators. An advantage of the CCM is that the Goldstone linked-cluster theorem is obeyed at all levels of approximation and so it provides results in the infinite lattice limit $N \to \infty$ from the outset. However, recent results have also shown that the CCM can provide exact (symmetry-breaking) results for the spin-half linear-chain $J_1$--$J_2$ at the Majumdar-Ghosh point $J_2/J_1=0.5$ by identifying special solutions of the CCM equations for the usual N\'eel model state. Interestingly, the CCM provides exact (non-symmetry-breaking) results for systems in which small magnetic clusters become de-coupled from each other when the bonds connecting them tend to zero. These exact results involve the identification of "special solutions" of the CCM equations for the N\'eel state. An example of this is given by a spin-half system with nearest-neighbour bonds for an underlying lattice corresponding to the magnetic material CaV$_4$O$_9$ (CAVO) in which one of the two different types of bonds on the lattice tend to zero. Larger finite-sized systems may be considered by appropriate choice of the unit cell and the bonds on it. We show here that exact diagonalisation results for ground-state energy and excitation energy gap for the spin-half and spin-one linear Heisenberg model on chains of length up to N=12 sites for s=1/2 and N=6 sites for s=1 with periodic boundary conditions are reproduced exactly using high-order CCM via this "brute-force" approach; i.e., one in which none of the translational or point-group symmetries of the finite lattice are used.