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Lüchow A, Sturm A, Schulte C, et al. Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions. J Chem Phys. 2015;142(8):084111doi: 10.1063/1.4909554.
Lüchow, A., Sturm, A., Schulte, C., & Haghighi Mood, K. (2015). Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions. The Journal of chemical physics, 142(8), 084111. https://doi.org/10.1063/1.4909554
Lüchow, Arne, et al. "Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions." The Journal of chemical physics vol. 142,8 (2015): 084111. doi: https://doi.org/10.1063/1.4909554
Lüchow A, Sturm A, Schulte C, Haghighi Mood K. Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions. J Chem Phys. 2015 Feb 28;142(8):084111. doi: 10.1063/1.4909554. PMID: 25725716.
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J Chem Phys. 2015 Feb 28;142(8):084111. doi: 10.1063/1.4909554.

Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions.

The Journal of chemical physics

Arne Lüchow, Alexander Sturm, Christoph Schulte, Kaveh Haghighi Mood

Affiliations

  1. Institute of Physical Chemistry, RWTH Aachen University, 52056 Aachen, Germany.

PMID: 25725716 DOI: 10.1063/1.4909554

Abstract

Jastrow correlation factors play an important role in quantum Monte Carlo calculations. Together with an orbital based antisymmetric function, they allow the construction of highly accurate correlation wave functions. In this paper, a generic expansion of the Jastrow correlation function in terms of polynomials that satisfy both the electron exchange symmetry constraint and the cusp conditions is presented. In particular, an expansion of the three-body electron-electron-nucleus contribution in terms of cuspless homogeneous symmetric polynomials is proposed. The polynomials can be expressed in fairly arbitrary scaling function allowing a generic implementation of the Jastrow factor. It is demonstrated with a few examples that the new Jastrow factor achieves 85%-90% of the total correlation energy in a variational quantum Monte Carlo calculation and more than 90% of the diffusion Monte Carlo correlation energy.

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