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Theoretical modeling of many-electron spin systems

Bryan Conner

Published Jan 1, 2006• 0 citations
OpenAlex

Abstract

The study of quantum models for magnetism requires the diagonalization of large matrices. For electrons occupying a lattice of sixteen sites, the dimension of these matrices is 65,536 x 65,536. I have written a program in Mathematica to exploit symmetries of the model and render the diagonalization of the Hamiltonian matrix tractable. Specifically, the program utilizes four different operators: translational in the x and y directions (Tx and Ty), total spin in one direction (Sz), and total spin squared (S2). As symmetries, all of these operators commute with the Hamiltonian and therefore the eigenstates of the Hamiltonian are simultaneously eigenstates of these operators. In practice, the eigenstates of these symmetry operators are easier to discover then those of the Hamiltonian. The most difficult symmetry to exploit is the S2 symmetry. In order to generate this symmetry, I reference Clebsch-Gordan coefficient tables. These tables exist to aid in the addition of angular momentum under the laws of quantum mechanics. The tables are generally used to couple two spins. When adding sixteen spins, the coefficients are multiplied together iteratively, adding one spin at a time up to the desired number. The products of these coefficients are then employed to construct all 65,536 eigenstates of the S2 operator. Combined with the remaining symmetry operators, these states can be used to put the Hamiltonian into a simpler, block diagonal form that is readily diagonalized.

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The study of quantum models for magnetism requires the diagonalization of large matrices. For electrons occupying a lattice of sixteen sites, the dimension of these matrices is 65,536 x 65,536. I have written a program in Mathematica to exploit symmetries of the model and render the diagonalization of the Hamiltonian matrix tractable. Specifically, the program utilizes four different operators: translational in the x and y directions (Tx and Ty), total spin in one direction (Sz), and total spin squared (S2). As symmetries, all of these operators commute with the Hamiltonian and therefore the eigenstates of the Hamiltonian are simultaneously eigenstates of these operators. In practice, the eigenstates of these symmetry operators are easier to discover then those of the Hamiltonian. The most difficult symmetry to exploit is the S2 symmetry. In order to generate this symmetry, I reference Clebsch-Gordan coefficient tables. These tables exist to aid in the addition of angular momentum under the laws of quantum mechanics. The tables are generally used to couple two spins. When adding sixteen spins, the coefficients are multiplied together iteratively, adding one spin at a time up to the desired number. The products of these coefficients are then employed to construct all 65,536 eigenstates of the S2 operator. Combined with the remaining symmetry operators, these states can be used to put the Hamiltonian into a simpler, block diagonal form that is readily diagonalized.
Finite spin models, applicable to investigations of mesoscopic rings, give rise to eigenproblems of very large dimensions.Efficient, and as exact as possible, solutions of such eigenproblems are very difficult.A method leading to block diagonalization of Hamiltonian matrix is proposed in this paper.For a given symmetry group of a Heisenberg Hamiltonian commuting with the total spin projection (i.e. with the total magnetization being a good quantum number) appropriate combinatorial and group-theoretical structures (partitions, orbits, stabilizers etc.) are introduced and briefly discussed.Generation of these structures can be performed by means of algorithms being modifications of standard ones.Main ideas are presented in this paper, whereas the actual form of algorithms will be discussed elsewhere.
A general treatment of the symmetry for quantum spin systems is presented with the use of permutational operators. Symmetry operations which are commutable with a Hamiltonian form the symmetry group. Complete sets of spin functions which are specified by the total spin ( S tot ) are projected onto the irreducible representations of the symmetry group, using the character table. We show from symmetry consideration that a minimum dimension exists for the ground state of the Heisenberg Hamiltonian with finite N spins. The diagonalization of the Hamiltonian with the use of symmetry consideration can be effectively performed for the complete sets of S tot =0 by the method proposed in this paper. Numerical results of the ground state and all the excited states of S tot =0 are presented for spin systems up to N =20.
In this work ground and excited electronic states of Heisenberg cluster models, in the form of con- figuration interaction many-body wave functions, are characterized within the spin-adapted Graph- ical Unitary Group Approach framework, and relying on a novel combined unitary and symmetric group approach. Finite-size cluster models of well-defined point-group symmetry and of general local-spin Slocal ≥ 21 are presented, including J1–J2 triangular and tetrahedral clusters, which are often used to describe magnetic interactions in biological and bio-mimetic polynuclear transition metal clusters with unique catalytic activity, such as nitrogen fixation and photosynthesis. We show that a unique block-diagonal structure of the underlying Hamiltonian matrix in the spin-adapted basis emerges when an optimal lattice site ordering is chosen that reflects the internal symmetries of the model investigated. The block-diagonal structure is bound to the commutation relations between cumulative spin operators and the Hamiltonian operator, that in turn depend on the geometry of the cluster investigated. The many-body basis transformation, in the form of the orbital/site reorder- ing, exposes such commutation relations. These commutation relations represent a rigorous and formal demonstration of the block-diagonal structure in Hamiltonian matrices and the compression of the corresponding spin-adapted many-body wave functions. As a direct consequence of the block- diagonal structure of the Hamiltonian matrix it is possible to selectively optimize electronic excited states without the overhead of calculating the lower-energy states by simply relying on the initial ansatz for the targeted wave function. Additionally, more compact many-body wave functions are obtained. In extreme cases, electronic states are precisely described by a single configuration state function, despite the curse of dimensionality of the corresponding Hilbert space. These findings are crucial in the electronic structure theory framework, for they offer a conceptual route towards wave functions of reduced multi-reference character, that can be optimized more easily by approximated eigensolvers and are of more facile physical interpretation. They open the way to study larger ab initio and model Hamiltonians of increasingly larger number of correlated electrons, while keeping the computational costs at their lowest.
Exact diagonalization and other numerical studies of quantum spin systems are notoriously limited by the exponential growth of the Hilbert space dimension with system size. A common and well-known practice to reduce this increasing computational effort is to take advantage of the translational symmetry CN{C}_{N}CN​ in periodic systems. This represents a rather simple yet elegant application of the group theoretical symmetry projection operator technique. For isotropic exchange interactions, the spin-rotational symmetry SU(2)SU(2)SU(2) can be used, where the Hamiltonian matrix is block structured according to the total spin and magnetization quantum numbers. Rewriting the Heisenberg Hamiltonian in terms of irreducible tensor operators allows for an efficient and highly parallelizable implementation to calculate its matrix elements recursively in the spin-coupling basis. When combining both CN{C}_{N}CN​ and SU(2)SU(2)SU(2), mathematically, the symmetry projection technique leads to ready-to-use formulas. However, the evaluation of these formulas is very demanding in both computation time and memory consumption, problems which are said to outweigh the benefits of the symmetry-reduced matrix shape. We show a way to minimize the computational effort for selected systems and present the largest numerically accessible cases.
We present two methods to study model Hamiltonians defined on clusters. One is the symmetrization of the Hilbert space basis according to irreducible representations of the symmetry group of the Hamiltonian. The other one adapts the Lanczos diagonalization method directly to the second quantized form of the Hamiltonian studied. By the symmetrization of the basis, one takes advantage of the symmetries of the Hamiltonian, and uses the group theory to find the invariant subspaces of the Hamiltonian in the complete Hilbert space. Then one needs only to work within the invariant subspaces. This method cuts down substantially the size of the matrix representation of the Hamiltonian to be diagonalized. Therefore, one could study relatively larger systems. As a result, all the eigenvectors and eigenvalues are obtained. Consequently, one could calculate thermodynamical quantities and various correlation functions, such as, the spin correlation, the charge correlation, the superconductivity pairing correlation, and the photoemission spectra. One the other hand, the Lanczos method, mentioned here in particular, is a specially developed computer program for the study of the model Hamiltonians. This program uses the key feature of the Lanczos method in diagonalization, allows one to use the second quantized form of the Hamiltonian directly without pregeneration or storing the matrix elements of the Hamiltonian. Two methods could be combined to take the full advantage of the symmetries of the Hamiltonian by input of the symmetrized wavefunction as the starting trial wavefunction in the Lanczos method. Here we illustrate the above two methods by applying to the Hubbard, and extended Hubbard models on a simple cubic cluster, and the lattice Anderson model on the two dimensional square lattice. Other interesting results for different systems are also briefly discussed here.
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.