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Title: Linked coupled cluster Monte Carlo

We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the critical population required to correctly sample the wavefunction for a range of systems and excitation levels and hence leads to a substantial reduction in the computational cost. This development has the potential to substantially extend the range of the method, enabling it to be used to treat larger systems with excitation levels not easily accessible with conventional deterministic methods.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. University Chemical Laboratory, Cambridge University, Lensfield Road, Cambridge CB2 1EW (United Kingdom)
  2. Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)
  3. (United Kingdom)
Publication Date:
OSTI Identifier:
22493684
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 4; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; EXCITATION; HAMILTONIANS; MONTE CARLO METHOD; POTENTIALS; STOCHASTIC PROCESSES; WAVE FUNCTIONS