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Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real Space

  • Author(s): Goetz, BVD
  • Neuscamman, E
  • et al.

Published Web Location

http://doi.org/10.1021/acs.jctc.7b00158
No data is associated with this publication.
Abstract

© 2017 American Chemical Society. We demonstrate that four-body real-space Jastrow factors are, with the right type of Jastrow basis function, capable of performing successful wave function stenciling to remove unwanted ionic terms from an overabundant Fermionic reference without unduly modifying the remaining components. In addition to greatly improving size consistency (restoring it exactly in the case of a geminal power), real-space wave function stenciling is, unlike its Hilbert-space predecessors, immediately compatible with diffusion Monte Carlo, allowing it to be used in the pursuit of compact, strongly correlated trial functions with reliable nodal surfaces. We demonstrate the efficacy of this approach in the context of a double bond dissociation by using it to extract a qualitatively correct nodal surface despite being paired with a restricted Slater determinant, that, due to ionic term errors, produces a ground state with a qualitatively incorrect nodal surface when used in the absence of the Jastrow.

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