Parameterized excitation operators for coupled cluster method

TL;DR

This paper introduces a parameterized coupled cluster method with optimized excitation operators, reducing complexity and enabling applications in solid state physics, demonstrated on a 2D fermionic Hubbard model.

Contribution

It proposes a novel CCM approach using variationally optimized, parameterized excitation operators, significantly decreasing the number of operators needed.

Findings

Reduced number of excitation operators compared to conventional CCM

Effective approximation of ground state in fermionic Hubbard model

Potential applicability to solid state physics systems

Abstract

We present a coupled cluster method (CCM) with optimized excitation operators. The efficiency comes from a parameterized form of excitation operators. The parameters are found by variational optimization procedure. The resultant number of excitation operators is much smaller than that of the conventional CCM theory. This property makes it possible to apply the method in systems of solid state physics. Starting from Hartree-Fock state as the reference state, i.e., the Fermi sea, we search for particle-hole excitation operators such that the wave function of configuration interaction in terms of these excitation operators spans a good approximation to the ground state. The Match-pursuit algorithm is capable of doing the search of the excitation operators. The resultant operators are our excitation operators for the CCM wave function. We test the method by two dimensional fermionic Hubbard model on a square lattice.