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International Journal of Quantum Chemistry

Method of recurrent construction of Löuwdin spin‐adapted wave functions. II. Local representation of creation–annihilation operators

A. I. Panin

Published Dec 1, 1982• 2 citations
Publisher

Abstract

Abstract Some compositions of the addition and subtraction operators and recurrence relations for the Sanibel‐type coefficients cu, v (n, s, M) generated by these compositions are studied. A local representation of the fermion creation–annihilation operators via the addition and subtraction operators is obtained. Operators of single excitations, coupling, and decoupling operators, in terms of which the unitary group generators can be expressed are defined. The resulting representation of the nonelementary unitary group generators is much more simple than in the Gelfand–Tzetlin basis and in the most general case contains only six logically different terms, each of them possessing quite transparent physical significance.

DOI
10.1002/qua.560220604

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Abstract Some compositions of the addition and subtraction operators and recurrence relations for the Sanibel‐type coefficients cu, v (n, s, M) generated by these compositions are studied. A local representation of the fermion creation–annihilation operators via the addition and subtraction operators is obtained. Operators of single excitations, coupling, and decoupling operators, in terms of which the unitary group generators can be expressed are defined. The resulting representation of the nonelementary unitary group generators is much more simple than in the Gelfand–Tzetlin basis and in the most general case contains only six logically different terms, each of them possessing quite transparent physical significance.
We study in this series the group theoretical structure of Fermion many-body systems arising from the canonical anticommutation relation of the annihilation-creation operators. Owing to the canonical anticommutation relation, a Fermion system with N single particle states has at least six Lie algebras of Fermion operators, a U(N), an SO(2N), an SO(2N+1), an SO(2N+2) and two U(N+1) Lie algebras. There are also two Clifford algebras of 2N and 2N+1 dimensions. The Fermion space is shown to belong to the spinor representations of the SO(2N), SO(2N+1) and SO(2N+2) groups. The canonical transformations generated by the U(N), SO(2N) and SO(2N+1) Lie algebras are characterized as the transformations to induce the linear U(N), SO(2N) and SO(2N+1) transformations for the Clifford algebras. The independent (quasi-) particle type wave functions of three kinds including the Hartree-Fock and Hartree-Bogoliubov wave functions are constructed by means of the canonical transformations and their relationship is studied. We derive three exact generator coordinate representations for state vectors in which the generator coordinates are the U(N), SO(2N) or SO(2N+1) group and the generating functions are the independent (quasi-) particle type wave functions. We characterize the structures of state vectors in the generator coordinate representations and study the relationship of the three representations.
This is a self-contained and hopefully readable account on the method of creation and annihilation operators (also known as the Fock space representation or the "second quantization" formalism) for non-relativistic quantum mechanics of many particles. Assuming knowledge only on conventional quantum mechanics in the wave function formalism, we define the creation and annihilation operators, discuss their properties, and introduce corresponding representations of states and operators of many-particle systems. As the title of the note suggests, we cover most topics treated in sections 6.7 and 6.8 of Feynman's "Statistical Mechanics: A Set of Lectures". As a preliminary, we also carefully discuss the symmetry of wave functions describing indistinguishable particles. We note that all the contents of the present note are completely standard, and the definitions and the derivations presented here have been known to many. Although the style of the present note may be slightly more mathematical than standard physics literatures, we do not try to achieve full mathematical rigor.(Note to experts: In particular we here DERIVE the (anti)commutation relations of the creation and annihilation operators, rather than simply declaring them. In this sense our approach is quite close to that of Feynman's. But we here focus on the action of creation/annihilation operators on general NNN body wave functions, while Feynman makes a heavy use of Slater-determinant-type states from the beginning. We hope that our presentation provides a better perspective on the formalism.)
Abstract We examine and compare ways of dividing into subspaces the space whose elements are density matrices or other operators for the class of model problems defined by a finite one‐particle basis set. One method of decomposition makes the significance of the subspaces apparent. We show that this decomposition is also complete, in the group‐theoretic sense, for the group of unitary transformations of the set of one‐electron basis functions. The irreducible subspaces are labeled by particle number and by an additional integer we call the reduction index. For spaces of particle‐number‐conserving operators, all subspaces with the same reduction index are isomorphic, and an analogous isomorphism exists for non‐particle‐number‐conserving cases. The general linear group also plays a key role, and we introduce the term “canonical superoperators” to characterize those superoperators which commute with this group. When an appropriate basis set is chosen for the matrix spaces, the supermatrices corresponding to these superoperators have a particularly simple form: a block structure with the only nonzero blocks being multiples of unit matrices. The superoperators of interest can be constructed in terms of two operators, , and these two have been expressed simply in terms of creation and annihilation operators. When only real orthogonal transformations of the basis are considered, a further decomposition is possible. We have introduced superoperators associated with this decomposition.
By replacing the usual annihilation and creation operators of second quantization by appropriately normalized fundamental Wigner operators of the unitary group U(n) and by representing the many-electron spin eigenfunctions in terms of the Gelfand–Tsetlin basis for the appropriate irreducible representation, we have succeeded in developing an attractive electron propagator formalism which incorporates closed-shell, open-shell, or multiconfigurational reference states. Matrix element evaluation for the fundamental U(n) Wigner operators is treated, and illustrative three-orbital examples involving reference states of doublet and triplet spin symmetry are presented.