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Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions.

J Emiliano DeustuaIlias MagoulasJun ShenPiotr Piecuch
Published in: The Journal of chemical physics (2018)
We propose to accelerate convergence toward full configuration interaction (FCI) energetics by using the coupled-cluster approach, in which singly and doubly excited clusters, needed to determine the energy, are iterated in the presence of their three- and four-body counterparts extracted from FCI quantum Monte Carlo (FCIQMC) propagations. Preliminary calculations for the water molecule at the equilibrium and stretched geometries show that we can accurately extrapolate the FCI energetics based on the early stages of FCIQMC propagations.
Keyphrases
  • monte carlo
  • molecular dynamics
  • density functional theory
  • molecular dynamics simulations
  • energy transfer
  • aqueous solution