Single-particle spectral function formulated and calculated by variational Monte Carlo method with application to $d$-wave superconducting state

TL;DR

This paper develops a variational Monte Carlo method to calculate the one-body Green's function in correlated electron systems, accurately reproducing key features like Mott insulators and $d$-wave superconductivity, and compares results with experimental data and prior theories.

Contribution

It extends the variational Monte Carlo method to compute Green's functions, enabling analysis of larger systems and providing insights into $d$-wave superconductivity in the Hubbard model.

Findings

Accurately reproduces Mott insulating behavior at half filling.

Finds $d$-wave gap amplitude larger than experimental values.

Infers a strong effective attractive interaction in the superconducting state.

Abstract

A method to calculate the one-body Green's function for ground states of correlated electron materials is formulated by extending the variational Monte Carlo method. We benchmark against the exact diagonalization (ED) for the one- and two-dimensional Hubbard models of 16 site lattices, which proves high accuracy of the method. The application of the method to larger-sized Hubbard model on the square lattice correctly reproduces the Mott insulating behavior at half filling and gap structures of $d$-wave superconducting state of the hole doped Hubbard model in the ground state optimized by enforcing the charge uniformity, evidencing a wide applicability to strongly correlated electron systems. From the obtained $d$-wave superconducting gap of the charge uniform state, we find that the gap amplitude at the antinodal point is several times larger than the experimental value, when we employ a realistic parameter as a model of the cuprate superconductors. The effective attractive interaction of carriers in the $d$-wave superconducting state inferred for an optimized state of the Hubbard model is as large as the order of the nearest-neighbor transfer, which is far beyond the former expectation in the cuprates. We discuss the nature of the superconducting state of the Hubbard model in terms of the overestimate of the gap and the attractive interaction in comparison to the cuprates.