On Fermionic Shadow Wave Functions for strongly-correlated multi-reference systems based on a single Slater determinant

TL;DR

This paper introduces a fermionic Shadow Wave Function approach that accurately models strongly-correlated multi-reference systems like stretched H2 molecules, significantly broadening electronic structure calculation capabilities with minimal reference states.

Contribution

The authors develop a fermionic Shadow Wave Function method that efficiently captures static correlation energy using only a single Slater determinant, enhancing computational efficiency.

Findings

Successfully models stretched H2 molecule with high accuracy.

Extends the applicability of Shadow Wave Functions to fermionic systems.

Enables efficient static correlation energy recovery.

Abstract

We demonstrate that extending the Shadow Wave Function to fermionic systems facilitates to accurately calculate strongly-correlated multi-reference systems such as the stretched H2 molecule. This development considerably extends the scope of electronic structure calculations and enables to efficiently recover the static correlation energy using just a single Slater determinant.