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

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