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Computer Physics Communications

Thermodynamic properties of quantum lattice models from numerical linked cluster expansions

Marcos Rigol, Rajiv R. P. Singh

Published Nov 9, 2008• 1 citation
Publisher
DOI
10.1016/j.cpc.2008.11.002

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Numerical linked-cluster expansions allow one to calculate finite-temperature properties of quantum lattice models directly in the thermodynamic limit through exact solutions of small clusters. However, full diagonalization is often the limiting factor for these calculations. Here we show that a partial diagonalization of the largest clusters in the expansion using the Lanczos algorithm can be as useful as full diagonalization for the method while mitigating some of the time and memory issues. As test cases, we consider the frustrated Heisenberg model on the checkerboard lattice and the Fermi-Hubbard model on the square lattice. We find that our approach can surpass state of the art in performance in a parallel environment.
We discuss recently introduced numerical linked-cluster (NLC) algorithms that allow one to obtain temperature-dependent properties of quantum lattice models, in the thermodynamic limit, from exact diagonalization of finite clusters. We present studies of thermodynamic observables for spin models on square, triangular, and kagomé lattices. Results for several choices of clusters and extrapolations methods, that accelerate the convergence of NLCs, are presented. We also include a comparison of NLC results with those obtained from exact analytical expressions (where available), high-temperature expansions (HTE), exact diagonalization (ED) of finite periodic systems, and quantum Monte Carlo simulations. For many models and properties NLC results are substantially more accurate than HTE and ED.