Linked coupled cluster Monte Carlo

Journal Article · Thu Jan 28 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4940317· OSTI ID:22493684

Franklin, R. S. T.; Zoccante, A.; Thom, A. J. W. ^[1]; Spencer, J. S. ^[2]

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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)

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.

• OSTI ID: 22493684
• Journal Information: Journal of Chemical Physics, Vol. 144, Issue 4; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
EXCITATION
HAMILTONIANS
MONTE CARLO METHOD
POTENTIALS
STOCHASTIC PROCESSES
WAVE FUNCTIONS