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

Authors :
Mihm TN
McIsaac AR
Shepherd JJ
Source :
The Journal of chemical physics [J Chem Phys] 2019 May 21; Vol. 150 (19), pp. 191101.
Publication Year :
2019

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 nonzero four-index integrals in an MP2 calculation. This allows us to find a special twist angle that provides appropriate connectivity in the energy equation, 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 <subscript>s</subscript> twist angles from N <subscript>s</subscript> CCD calculations to N <subscript>s</subscript> MP2 calculations plus one CCD calculation.

Details

Language :
English
ISSN :
1089-7690
Volume :
150
Issue :
19
Database :
MEDLINE
Journal :
The Journal of chemical physics
Publication Type :
Academic Journal
Accession number :
31117769
Full Text :
https://doi.org/10.1063/1.5091445