On Fermionic Shadow Wave Functions for strongly-correlated multi-reference systems based on a single Slater determinant
Computational Physics
2015-09-14 v1 Strongly Correlated Electrons
Nuclear Theory
Chemical Physics
Quantum Physics
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.
Keywords
Cite
@article{arxiv.1501.01428,
title = {On Fermionic Shadow Wave Functions for strongly-correlated multi-reference systems based on a single Slater determinant},
author = {F. Calcavecchia and T. D. Kühne},
journal= {arXiv preprint arXiv:1501.01428},
year = {2015}
}
Comments
6 pages, 2 figures