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Physica Scripta

Graphical Method of Evaluation of Matrix Elements in the Second Quantization Representation

Gintaras Merkelis

Published Apr 1, 2001• 10 citations
Publisher

Abstract

The graphical technique of evaluation in the second quantization representation of matrix elements of operators associated with the interactions in atoms is developed. The diagrams corresponding to operators and many-electron states given in terms of irreducible tensorial product of creation and annihilation operators are considered. The general rules for the construction of the diagrams for operators and matrix elements are presented. The procedures of reduction of the diagrams to obtain the algebraic expression are discussed.

DOI
10.1238/physica.regular.063a00289

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The graphical technique of evaluation in the second quantization representation of matrix elements of operators associated with the interactions in atoms is developed. The diagrams corresponding to operators and many-electron states given in terms of irreducible tensorial product of creation and annihilation operators are considered. The general rules for the construction of the diagrams for operators and matrix elements are presented. The procedures of reduction of the diagrams to obtain the algebraic expression are discussed.
A diagrammatical method, based on the second quantization formalism, time-independent Wick's theorem and Feynman-like diagrams, is developed for the calculation of arbitrary matrix elements of n-particle spin-independent operators between the states represented by antisymmetrized products of geminals of an arbitrary kind (i.e., strongly or weakly orthogonal, interacting, nonorthogonal or identical geminals). The method greatly facilitates any algebraic manipulation with geminal type functions, particularly when strong orthogonality is not assumed, and enables one to write down directly the algebraic expressions for the matrix elements of an arbitrary spin-independent operator between the single antisymmetrized products of arbitrary geminals, solely on the basis of simple graphs, which are easily constructed.
A review of the second quantization formulation of quantum mechanics is given based on the idea of a graded Hilbert space whose elements are represented by column matrices containing zero, one, two, ···, particle functions. The creation and annihilation operators are defined in terms of intuitive ideas about adding a particle to or removing a particle from the system. The (anti)commutation relations are shown to follow from the (anti)symmetry of the wavefunctions. The field operators which describe the creation or annihilation of a particle at a point are then obtained and their properties discussed. These operators are then used to express general operators in second quantization. Finally, a basis is introduced and the equations of occupation-number space are obtained.
The formalism of the second quantization is developed entirely within the framework of the Dirac-Jordan representation theory. The equivalence of this formalism and the methods of ordinary coordinate-spin space is shown, and the equations of "connection" are fully developed. It is shown that the "creation" and "annihilation" operators, and indeed all operators which do not commute with the quantized Hamiltonian and hence whose representatives cannot be explicitly given in a configuration space of a fixed number of dimensions are easily treated in terms of the general representation theory and arise quite naturally. Both types of statistics are considered, and the Fock-Dirac density matrix and self-consistent field are treated as a simple illustration.
Matrix elements for fermion and boson operators describing the creation or annihilation of particles with multiple angular-momentum quantum numbers can be factored into products of matrix elements of generalized operators, one for each quantum number. The generalized operators have nonzero matrix elements between states of arbitrary permutational symmetry. This factorization greatly increases the efficiency of shell-model calculations. We provide a physical interpretation for these generalized operators and introduce a simple operator-reordering procedure.