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International Journal of Quantum Chemistry

Weyl representation of the permutation operators and exchange interaction

Anatoliy V. Luzanov, Oleg V. Prezhdo

Published Dec 29, 2003• 7 citations
Publisher

Abstract

Abstract Weyl phase–space representation is derived for the cyclic permutation operators that naturally occur in the quantum theory of exchange interaction. The classical‐like phase–space representation of exchange leads to a special type of coupling between the position and momentum variables. With Gaussian electronic structure basis sets in mind, it is shown that the position–momentum coupling seen in the Weyl representation of the exchange interaction is best described by diffuse Gaussians. A classical phase–space analog of exchange is derived for the Heisenberg–Dirac spin‐Hamiltonian. Novel one‐electron Wigner functions are introduced for description of the two‐electron spin correlations. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004

DOI
10.1002/qua.10822

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This thesis addresses aspects of quantum phase and sets out to draw attention to a collection of new and extend some not so new techniques utilizing Weyl's correspondence rule and its inverse. The phase formulation of quantum mechanics is as old as quantum mechanics itself and evolved over a period of two decades due to the contributions of H. Weyl \cite{Weyl1950}, E. P. Wigner \cite{Wigner1932}, H. Groenewold \cite{Groenewold1946} and J. E. Moyal \cite{Moyal1949}. Over the ensuing years the phase picture has matured into a practical analytical tool, and has generated a multitude of technical papers, reports, reviews, and expositions from many authors and commentators. 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Abstract Weyl phase–space representation is derived for the cyclic permutation operators that naturally occur in the quantum theory of exchange interaction. The classical‐like phase–space representation of exchange leads to a special type of coupling between the position and momentum variables. With Gaussian electronic structure basis sets in mind, it is shown that the position–momentum coupling seen in the Weyl representation of the exchange interaction is best described by diffuse Gaussians. A classical phase–space analog of exchange is derived for the Heisenberg–Dirac spin‐Hamiltonian. Novel one‐electron Wigner functions are introduced for description of the two‐electron spin correlations. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
Abstract Coherent states, in Wigner representation of quantum mechanics which is classical in structure with Wigner function playing the role of classical phase space probability distribution, and standard quantum mechanical expression for average values of corresponding Weyl quantum operators, general expression for matrix elements of the operator corresponding to phase of the oscillator by Weyl procedure, are obtained in the |n〉 basis. The general expression for matrix elements in the same basis of any other operator is also obtained. As the only mathematical technique necessary in the proposed procedure is a simple change of variables to polar coordinates in the corresponding integrals, this way to introduce Weyl phase operator, and some other operators in Weyl quantization, greatly simplifies necessary derivations and calculations.
This thesis addresses aspects of quantum phase and sets out to draw attention to a collection of new and extend some not so new techniques utilizing Weyl's correspondence rule and its inverse. The phase formulation of quantum mechanics is as old as quantum mechanics itself and evolved over a period of two decades due to the contributions of H. Weyl \cite{Weyl1950}, E. P. Wigner \cite{Wigner1932}, H. Groenewold \cite{Groenewold1946} and J. E. Moyal \cite{Moyal1949}. Over the ensuing years the phase picture has matured into a practical analytical tool, and has generated a multitude of technical papers, reports, reviews, and expositions from many authors and commentators. One reason for its success is that it offers an intuitive picture of quantum mechanics owing to its \it{classical look and feel}, and it has made an impression, in one way or another, in many fields such as mathematical physics, quantum optics, and physical chemistry.The thesis opens with a brief history of classical phase space, tracing the possible origin of the term ``phase space itself, and chronicles the events leading to the conceptualization (and generalization) of quantum phase space. In Chapter 2 the Weyl correspondence is recast in terms of von Neumann's integral kernel transform and a heuristic analysis is given from this perspective. A characteristic of Weyl's correspondence rule and its inverse is that there are two inherent representations of the same operator. These have been referred to as the Weyl representation and Wigner representation and are related by a symplectic Fourier transform. For an arbitrary outer dyadic operator it is shown that the Weyl representation leads to the \it{modified} Gabor transform (known to Signal Processing), while the Wigner representation specializes to the Bargmann transform and a representation in terms of analytic functions. Calculating Weyl-Wigner (WW) transforms of products of nnn operators, from first principles, has proved to be a technically difficult problem. However, with the machinery developed in Chapter 2 the problem is reduced to a straightforward algebraic exercise. Finally, forming an sss-parametrized generalization of Weyl's correspondence rule and focusing on the Weyl representation it is shown to lead to an intimate relationship with the relative state formalism \cite{Ban1998}. Weyl's correspondence rule is only applicable to operators and consequently state vectors ∣ψ⟩|\psi\rangle∣ψ⟩ are not represented in the usual formulation of quantum phase space. This problem is circumvented in Chapter 3 by introducing the notion of a normalized fixed state (or window) vector ∣φ0⟩|\varphi_0\rangle∣φ0​⟩ to form an outer dyadic product $\wh{\Psi} = |\psi\rangle\langle\varphi_0|$. The WW transform of this product under the action of the Weyl's rule is a complex valued function of real variables called a phase amplitude and denoted by the symbol Ψ\PsiΨ. The phase amplitudes have many (and sometimes surprising) properties. For example they: \begin{itemize} \item form the building blocks of Wigner functions WWW by admitting a generalized Born rule W=Ψ⋆ΨˉW = \Psi \star \bar{\Psi}W=Ψ⋆Ψˉ, and as such can be considered to be a more fundamental objects than Wigner functions; \item superpose and interfere like the state vectors they represent; \item specialize to the Bargmann and Gabor transforms when a Gaussian window is chosen; \end{itemize} \ni In Chapter 4 further aspects of phase amplitudes are explored and discussed. For example it is shown that they: \begin{itemize} \item define phase state vectors which form an over complete set and are elements of a reproducing kernel Hilbert space; \item allow unitary ray representations of the group symmetries of translation, rotation and time reversal; \item evolve in phase under the influence of a propagator R\cal{R}R which is intimately related to the Wigner propagator PPP. \end{itemize} Chapter 5 considers an extension of phase amplitudes to include systems with finitely many degrees of freedom. These are called spin amplitudes and are obtained by first forming the outer dyadic product of a spin state vector with an arbitrary fixed spin state vector, and then applying a finite-dimensional analogue of the WW transform. The spin amplitude operator is represented as an n×nn \times nn×n matrix, whose elements are products of the spin components of the spin and fixed state vectors. Two kinds of spin amplitudes are considered, arising on the sphere S2\cal{S}^2S2 or on a (2j+1)(2j + 1)(2j+1) dimensional lattice. In the special case of spin-$\half$ systems it is shown that the spin amplitudes transform as spinors under rotations on both the sphere and lattice. As a physical application the spin amplitudes for a spin-$\half$ magnetic dipole are found for a Nuclear Magnetic Resonance (NMR) environment. Chapter 6 considers Schwinger's abstract approach to quantum mechanics which takes into account the inability to indefinitely compensate for fluctuations in the measurement process. The resulting measurement algebra provides a symbolic representation of the physical laws as opposed to the mathematical abstraction (of von Neumann and Dirac) that was justified \it{\'a posteriori} by being in agreement with experiment. Despite Schwinger's prolific work on the subject of measurement algebra, its interpretation in quantum phase remained an open issue. It is shown that the key to formulating a quantum phase in terms of the measurement operators and transformation functions is the determination of a suitable set of basis operators for an arbitrary measurement operator. Many new results follow as a consequence of expanding an arbitrary measurement operator in this basis. In Chapter 7 the quantum-classical interface is explored by considering Hamilton's principal function or action S(q,v,t)S(q,v,t)S(q,v,t). Starting from a purely heuristic classical argument, a phase function U(p,q,t)U(p,q,t)U(p,q,t) is derived in terms of the classical action and is shown to be proportional to the WW transform of the quantum evolution operator. This association leads to the transform \be U(p,q,t) = A(t) \int e^{ipv/\hbar} e^{iS(q,v,t)/\hbar} \; \rm{d}v, \ee which enables one, in principle, to deduce the Wigner functions of a given system when only the classical action is known. Simple physical systems are used to provide examples illustrating this approach.
Drawing inspiration from Dirac's work on functions of non-commuting observables, we develop an approach to phase-space descriptions of operators and the Wigner–Weyl correspondence in quantum mechanics, complementary to standard formulations. This involves a two-step process: introducing phase-space descriptions based on placing position dependences to the left of momentum dependences (or the other way around); then carrying out a natural transformation to eliminate a kernel which appears in the expression for the trace of the product of two operators. The method works uniformly for both continuous Cartesian degrees of freedom and for systems with finite-dimensional state spaces. It is interesting that the kernel encountered is naturally expressible in terms of geometric phases, and its removal involves extracting its square root in a suitable manner.
Abstract We present a method for calculating expectation values of operators in terms of a corresponding c-function formalism which is not the Wigner–Weyl position-momentum phase-space, but another space. Here, the quantity representing the quantum system is the expectation value of the displacement operator, parametrized by the position and momentum displacements, and expectation values are evaluated as classical integrals over these parameters. The displacement operator is found to offer a complete orthogonal basis for operators, and some of its other properties are investigated. Connection to the Wigner distribution and Weyl procedure are discussed and examples are given.