# Assessing the Accuracy of the Jastrow Antisymmetrized Geminal Power in the H4 Model System

## TL;DR

This study demonstrates that the Jastrow Antisymmetrized Geminal Power (JAGP) method in quantum Monte Carlo accurately captures correlation energies in a simple H4 model, outperforming single determinants especially in symmetric, diradical configurations.

## Contribution

The paper shows that JAGP effectively recovers correlation energy in the H4 model, with fast basis set convergence and improved nodal surfaces, advancing QMC methods for complex molecules.

## Key findings

- JAGP recovers most correlation energy in H4 model.
- Jastrow factor promotes correct configuration resonances.
- Fast convergence of JAGP with basis set extension.

## Abstract

We report a quantum Monte Carlo (QMC) study, on a very simple but nevertheless very instructive model system of four hydrogen atoms, recently proposed in Ref. 1. We find that the Jastrow correlated Antisymmetrized Geminal Power (JAGP) is able to recover most of the correlation energy even when the geometry is symmetric and the hydrogens lie on the edges of a perfect square. Under such conditions the diradical character of the molecule ground state prevents a single determinant ansatz to achieve an acceptable accuracy, whereas the JAGP performs very well for all geometries. Remarkably, this is obtained with a similar computational effort. Moreover we find that the Jastrow Factor is fundamental in promoting the correct resonances among several configurations in the JAGP, that cannot show up in the pure Antisymmetrized Geminal Power (AGP). We also show the extremely fast convergence of this approach in the extension of the basis set. Remarkably only the simultaneous optimization of the Jastrow and the AGP part of our variational ansatz is able to recover an almost perfect nodal surface, yielding therefore state of the art energies, almost converged in the complete basis set limit (CBS), when the so called Diffusion Monte Carlo is applied.