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arXiv:2004.06584 · Physical Review X

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

Thomas Gruber, Ke Liao, Theodoros Tsatsoulis, Felix Hummel, Andreas Grüneis

Published May 14, 2018• 136 citations
arXivHTMLPDF

Abstract

Proposed improvements to coupled-cluster theory---a method for describing many-body systems---could allow researchers to calculate properties of solids and surfaces with increased computational efficiency.
DOI
10.1103/physrevx.8.021043

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We introduce perturbation and coupled-cluster theories based on a cluster mean-field reference for describing the ground state of strongly correlated spin systems. In cluster mean-field, the ground state wave function is written as a simple tensor product of optimized cluster states. The cluster language and the mean-field nature of the ansatz allow for a straightforward improvement which uses perturbation theory and coupled-cluster to account for intercluster correlations. We present benchmark calculations on the 1D chain and 2D square J 1 – J 2 Heisenberg model, using cluster mean-field, perturbation theory, and coupled-cluster. We also present an extrapolation scheme that allows us to compute thermodynamic limit energies accurately. Our results indicate that, with sufficiently large clusters, the correlated methods (cPT2, cPT4, and cCCSD) can provide a relatively accurate description of the Heisenberg model in the regimes considered, which suggests that the methods presented can be used for other strongly correlated systems. Some ways to improve upon the methods presented in this work are discussed.
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