Data From "Linked Coupled Cluster Monte Carlo"

Franklin, Ruth; Spencer, James; Thom, Alex J. W.; Zoccante, Alberto

doi:10.5281/zenodo.34211

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2016

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“…Q-Chem outputs and molecular orbital integrals for this system are included in the data repository. 20 When the algorithm described above is used to calculate the coupled cluster energy, convergence to the correct projected energy is only achieved in the variableshift regime, as shown in Footnote a. The system shown in Footnote a is a pathological system displaying a very pronounced bias but the same behaviour is general to all systems examined, albeit to a lesser degree.…”

Section: The Cluster Composed Of Two Excitors âAmentioning

confidence: 99%

Linked coupled cluster Monte Carlo

Franklin

Spencer

Zoccante

et al. 2016

The Journal of Chemical Physics

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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.

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Section: The Cluster Composed Of Two Excitors âAmentioning

confidence: 99%