Volume 110, Number 2, April 2015
|Number of page(s)||6|
|Published online||11 May 2015|
On fermionic shadow wave functions for strongly correlated multi-reference systems based on a single Slater determinant
1 Graduate School of Excellence Materials Science in Mainz and Institute of Physics, Johannes Gutenberg- University Staudingerweg 9, D-55128 Mainz, Germany
2 LPMMC, UMR 5493 - Boîte Postale 166, F-38042 Grenoble, France
3 Institute of Physical Chemistry and Center for Computational Sciences, Johannes Gutenberg- University Staudingerweg 9, D-55128 Mainz, Germany
4 Department of Chemistry and Paderborn Center for Parallel Computing - Warburger Str. 100, D-33098 Paderborn, Germany
5 Institute for Lightweight Design with Hybrid Systems, University of Paderborn - Warburger Str. 100, D-33098 Paderborn, Germany
Received: 7 January 2015
Accepted: 19 April 2015
We demonstrate that extending the shadow wave function to fermionic systems facilitates to accurately calculate strongly correlated multi-reference systems such as the stretched 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.
PACS: 02.70.Ss – Quantum Monte Carlo methods / 31.15.vn – Electron correlation calculations for diatomic molecules / 71.15.-m – Methods of electronic structure calculations
© EPLA, 2015
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