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arXiv · 1810.11976

Wannier interpolation of one-particle Green's functions from coupled-cluster singles and doubles (CCSD)

Taichi Kosugi·Yu-ichiro Matsushita
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Abstract

We propose two schemes for interpolation of the one-particle Green's function (GF) calculated within coupled-cluster singles and doubles (CCSD) method for a periodic system. They use Wannier orbitals for circumventing huge cost for a large number of sampled k points. One of the schemes is the direct interpolation, which obtains the GF straightforwardly by using Fourier transformation. The other is the self-energy-mediated interpolation, which obtains the GF via the Dyson equation. We apply the schemes to a LiH chain and trans-polyacetylene and examine their validity in detail. It is demonstrated that the direct-interpolated GFs suffer from numerical artifacts stemming from slow convergence of CCSD GFs in real space, while the self-energy-mediated interpolation provides more physically appropriate GFs due to the localized nature of CCSD self-energies. Our schemes are also applicable to other explicitly correlated methods capable of providing GFs.

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Taichi Kosugi, Yu-ichiro Matsushita. 2019-03-05. Wannier interpolation of one-particle Green's functions from coupled-cluster singles and doubles (CCSD). https://doi.org/10.1063/1.5079474

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