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

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.

6 pages, 2 figures

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• On the Fermion Sign Problem in Imaginary-Time Projection Continuum Quantum Monte Carlo with Local Interaction
• Equation of state of atomic solid hydrogen by stochastic many-body wave function methods
• Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function