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Physical review. B, Condensed matter

Exact diagonalization of quantum-spin models

H. Q. Lin

Published Oct 1, 1990• 148 citations
Publisher

Abstract

We have developed a technique to replace hashing in implementing the Lancz\"os method for exact diagonalization of quantum-spin models that enables us to carry out numerical studies on substantially larger lattices than previously studied. We describe the algorithm in detail and present results for the ground-state energy, the first-excited-state energy, and the spin-spin correlations on various finite lattices for spins S=1/2, 1, 3/2, and 2. Results for an infinite system are obtained by extrapolation. We also discuss the generalization of our method to other models.

DOI
10.1103/physrevb.42.6561

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We have developed a technique to replace hashing in implementing the Lancz"os method for exact diagonalization of quantum-spin models that enables us to carry out numerical studies on substantially larger lattices than previously studied. We describe the algorithm in detail and present results for the ground-state energy, the first-excited-state energy, and the spin-spin correlations on various finite lattices for spins S=1/2, 1, 3/2, and 2. Results for an infinite system are obtained by extrapolation. We also discuss the generalization of our method to other models.
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This manuscript is the collection of lectures given in the summer school on strongly correlated electron systems held at Isfahan university of technology, June 2007. A short overview on quantum magnetism and spin systems is presented. The numerical exact diagonalization (Lanczos) alghorithm is explained in a pedagogical ground. This is a method to get some ground state properties on finite cluster of lattice models. Two extensions of Lanczos method to get the excited states and also finite temperature properties of quantum models are also explained. The basic notions of quantum phase transition is discussed in term of Ising model in transverse field. Its phase diagram and critical properties are explained using the quantum renormalization group approach. Most of the topics are in tutorial level with hints to recent research activities.
These lecture notes introduce quantum spin systems and several computational methods for studying their ground-state and finite-temperature properties. Symmetry-breaking and critical phenomena are first discussed in the simpler setting of Monte Carlo studies of classical spin systems, to illustrate finite-size scaling at continuous and first-order phase transitions. Exact diagonalization and quantum Monte Carlo (stochastic series expansion) algorithms and their computer implementations are then discussed in detail. Applications of the methods are illustrated by results for some of the most essential models in quantum magnetism, such as the S=1/2 Heisenberg antiferromagnet in one and two dimensions, as well as extended models useful for studying quantum phase transitions between antiferromagnetic and magnetically disordered states.
The essence of quantum magnetism lies in correlated many-body states. They determine the physical properties beyond paramagnetism. Even constructions as simple as singlets or triplets cannot be understood without the mathematical concept of superpositions. This is even more evident if time evolution of quantum states and phenomena such as quantum coherenceQuantum coherence are considered. The major approach to assess correlated many-body states in quantum magnetism of molecules is exact diagonalizationDiagonalization of the many-body Hamiltonian describing the physical system. Symmetries are of great help when tackling the numerical task of matrix diagonalization since they allow to decompose a problem of large Hilbert spaceHilbert space dimension into a number of smaller problems. This approach will be presented first. It rests on the identification of the available symmetries—e.g., U(1), SU(2), as well as point groupsPoint group—and their application. However, the applicability of exact diagonalizationDiagonalization is limited by the exponential growth of the Hilbert spaceHilbert space of the spin system with the number of spins: $$\dim \left( {\mathcal{H}} \right) = \mathop \prod \nolimits_{i} \left( {2 s_{i} + 1} \right)$$ . Nowadays, complex Hermitian matricesHermitian matrices of a linear dimension of about 100,000 can be completely diagonalized on supercomputers which limits the number of spins depending on their size sis_{i}si​ to just a few. I will therefore present a very accurate approximation to exact diagonalization that rests on Lanczos procedures and the concept of typicality. The most popular version, the finite-temperature Lanczos methodFinite-Temperature Lanczos Method (FTLM), allows to evaluate low-energy spectroscopic data, thermal averages as well as time evolutions for systems with Hilbert space dimensions of up to about 1011. Hands-on experience and examples will be provided.