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

The Journal of Chemical Physics
Arne LüchowKaveh Haghighi Mood

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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Citations

Apr 7, 2017·Journal of Chemical Theory and Computation·Brett Van Der Goetz, Eric Neuscamman
Jul 27, 2017·The Journal of Physical Chemistry. a·Kaveh Haghighi Mood, Arne Lüchow
Jun 28, 2019·Physical Chemistry Chemical Physics : PCCP·Leon Otis, Eric Neuscamman
Feb 13, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Michael A HeuerArne Lüchow
Aug 8, 2021·International Journal of Molecular Sciences·Aneta JezierskaJarosław J Panek
Aug 23, 2019·Journal of Chemical Theory and Computation·Jil LudovicyArne Luechow
Jan 9, 2019·Journal of Chemical Theory and Computation·Brett Van Der GoetzEric Neuscamman

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