Exploring non-linear correlators on AGP
Armin Khamoshi, Guo P. Chen, Thomas M. Henderson, Gustavo E. Scuseria
Abstract
Single-reference methods such as Hartree-Fock-based coupled cluster theory are well known for their accuracy and efficiency for weakly correlated systems. For strongly correlated systems, more sophisticated methods are needed. Recent studies have revealed the potential of the antisymmetrized geminal power (AGP) as an excellent initial reference for the strong correlation problem. While these studies improved on AGP by linear correlators, we explore some non-linear exponential Ansätze in this paper. We investigate two approaches in particular. Similar to Wahlen-Strothman et al. [Phys. Rev. B 91, 041114(R) (2015)], we show that the similarity transformed Hamiltonian with a Hilbert-space Jastrow operator is summable to all orders and can be solved over AGP by projecting the Schrödinger equation. The second approach is based on approximating the unitary pair-hopper Ansatz recently proposed for application on a quantum computer. We report benchmark numerical calculations against the ground state of the pairing Hamiltonian for both of these approaches.