A general-order stochastic perturbation algorithm is obtained from the order-by-order expansion of the imaginary-time evolution of a configuration interaction wave function. A truncation of configuration space that is required for the practical treatment of the perturbative corrections, however, does not preserve size-consistency as is the case for a truncated configuration interaction. To circumvent this problem, we formulate a linked variant of stochastic perturbation theory based on the coupled-cluster ansatz. The implementation based on the linearized coupled-cluster is compared with several full configuration interaction results. We also compare the results with those obtained from deterministic coupled-cluster and many-body perturbation theories.
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21 September 2019
Research Article|
September 20 2019
Stochastic perturbation theory in a limited configuration space
Bence Ladóczki;
Bence Ladóczki
1
Graduate School of System Informatics, Kobe University
, Nada-ku, Kobe 657-8501, Japan
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Seiichiro L. Ten-no
Seiichiro L. Ten-no
a)
1
Graduate School of System Informatics, Kobe University
, Nada-ku, Kobe 657-8501, Japan
2
Graduate School of Science, Technology, and Innovation, Kobe University
, Nada-ku, Kobe 657-8501, Japan
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a)
E-mail: tenno@garnet.kobe-u.ac.jp
J. Chem. Phys. 151, 114113 (2019)
Article history
Received:
May 18 2019
Accepted:
August 29 2019
Citation
Bence Ladóczki, Seiichiro L. Ten-no; Stochastic perturbation theory in a limited configuration space. J. Chem. Phys. 21 September 2019; 151 (11): 114113. https://doi.org/10.1063/1.5109820
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