arXiv:1910.00394 · Molecular Physics

Coupled Cluster Green's function formulations based on the effective Hamiltonians

Nicholas P. Bauman, Bo Peng, Karol Kowalski

Published Feb 12, 2020• 6 citations

Abstract

We demonstrate that the effective Hamiltonians obtained with the downfolding procedure based on double unitary coupled cluster (DUCC) ansatz can be used in the context of Green's function coupled cluster (GFCC) formalism to calculate spectral functions of molecular systems. This combined approach (DUCC-GFCC) provides a significant reduction of numerical effort and good agreement with the corresponding all-orbital GFCC methods in energy windows that are consistent with the choice of active space. These features are demonstrated on the example of four benchmark systems: H2O, N2, CO, and trans-1,3-butadiene, where DUCC-GFCC calculations were performed for active spaces of various sizes.

DOI: 10.1080/00268976.2020.1725669

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