Linked Coupled Cluster Monte Carlo
Journal of Chemical Physics
American Institute of Physics
MetadataShow full item record
Franklin, R., Spencer, J., Zoccante, A., & Thom, A. (2016). Linked Coupled Cluster Monte Carlo. Journal of Chemical Physics, 144 (044111)https://doi.org/10.1063/1.4940317
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.
R.S.T.F. is grateful to CHESS for a studentship and A.J.W.T. to the Royal Society for a University Research Fellowship. J.S.S. acknowledges the research environment provided by the Thomas Young Centre under Grant No. TYC-101.
Royal Society (uf110161)
External DOI: https://doi.org/10.1063/1.4940317
This record's URL: https://www.repository.cam.ac.uk/handle/1810/253231