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Updated: Feb 3, 2026

Synthesis of In37P20O2CR51 Clusters and Their Conversion to InP Quantum Dots
Published on: May 7, 2019
Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum
J Emiliano Deustua1, Ilias Magoulas1, Jun Shen1
1Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
Abstract:
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.
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