An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas

Abstract

We explore an alternative to twist averaging in order to obtain more cost-effective and accurate extrapolations to the thermodynamic limit (TDL) for coupled cluster doubles (CCD) calculations. We seek a single twist angle to perform calculations at, instead of integrating over many random points or a grid. We introduce the concept of connectivity, a quantity derived from the non-zero four-index integrals in an MP2 calculation. This allows us to find a special twist angle that provides appropriate connectivity in the energy equation, and which yields results comparable to full twist averaging. This special twist angle effectively makes the finite electron number CCD calculation represent the TDL more accurately, reducing the cost of twist-averaged CCD over $N_{\mathrm{s}}$ twist angles from $N_s$ CCD calculations to $N_s$ MP2 calculations plus one CCD calculation.

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 150, 191101 (2019) and may be found at https://doi.org/10.1063/1.5091445

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