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arXiv:1409.5343 · Physical Review B

Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator

Paulo V. C. Medeiros, Stepan S. Tsirkin, S. Stafström, Jonas Björk

Published Jan 26, 2015• 348 citations
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Abstract

We show that the spectral weights ${W}_{m\stackrel{P\vec}{K}}(\stackrel{P\vec}{k})$ used for the unfolding of two-component spinor eigenstates $|{\ensuremath{\psi}}_{m\stackrel{P\vec}{K}}^{\mathrm{SC}}\ensuremath{\rangle}=|\ensuremath{\alpha}\ensuremath{\rangle}|{\ensuremath{\psi}}_{m\stackrel{P\vec}{K}}^{\mathrm{SC}},\ensuremath{\alpha}\ensuremath{\rangle}+|\ensuremath{\beta}\ensuremath{\rangle}|{\ensuremath{\psi}}_{m\stackrel{P\vec}{K}}^{\mathrm{SC}},\ensuremath{\beta}\ensuremath{\rangle}$ can be decomposed as the sum of the partial spectral weights ${W}_{m\stackrel{P\vec}{K}}^{\ensuremath{\mu}}(\stackrel{P\vec}{k})$ calculated for each component $\ensuremath{\mu}=\ensuremath{\alpha},\ensuremath{\beta}$ independently, effortlessly turning a possibly complicated problem involving two coupled quantities into two independent problems of easy solution. Furthermore, we define the unfolding-density operator ${\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{\ensuremath{\rho}}}_{\stackrel{P\vec}{K}}(\stackrel{P\vec}{k};\phantom{\rule{0.16em}{0ex}}\ensuremath{\varepsilon})$, which unfolds the primitive cell expectation values ${\ensuremath{\varphi}}^{\mathrm{pc}}(\stackrel{P\vec}{k};\ensuremath{\varepsilon})$ of any arbitrary operator $\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{\ensuremath{\varphi}}$ according to ${\ensuremath{\varphi}}^{\mathrm{pc}}(\stackrel{P\vec}{k};\ensuremath{\varepsilon})=\text{Tr}({\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{\ensuremath{\rho}}}_{\stackrel{P\vec}{K}}(\stackrel{P\vec}{k};\phantom{\rule{0.16em}{0ex}}\ensuremath{\varepsilon})\phantom{\rule{0.16em}{0ex}}\phantom{\rule{0.16em}{0ex}}\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{\ensuremath{\varphi}})$. As a proof of concept, we apply the method to obtain the unfolded band structures, as well as the expectation values of the Pauli spin matrices, for prototypical physical systems described by two-component spinor eigenfunctions.

DOI
10.1103/physrevb.91.041116

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We show that the spectral weights {W}_{m\stackrel{P\vec}{K}}(\stackrel{P\vec}{k}) used for the unfolding of two-component spinor eigenstates |{\ensuremath{\psi}}_{m\stackrel{P\vec}{K}}^{\mathrm{SC}}\ensuremath{\rangle}=|\ensuremath{\alpha}\ensuremath{\rangle}|{\ensuremath{\psi}}_{m\stackrel{P\vec}{K}}^{\mathrm{SC}},\ensuremath{\alpha}\ensuremath{\rangle}+|\ensuremath{\beta}\ensuremath{\rangle}|{\ensuremath{\psi}}_{m\stackrel{P\vec}{K}}^{\mathrm{SC}},\ensuremath{\beta}\ensuremath{\rangle} can be decomposed as the sum of the partial spectral weights {W}_{m\stackrel{P\vec}{K}}^{\ensuremath{\mu}}(\stackrel{P\vec}{k}) calculated for each component \ensuremathμ=\ensuremathα,\ensuremathβ\ensuremath{\mu}=\ensuremath{\alpha},\ensuremath{\beta}\ensuremathμ=\ensuremathα,\ensuremathβ independently, effortlessly turning a possibly complicated problem involving two coupled quantities into two independent problems of easy solution. Furthermore, we define the unfolding-density operator {\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{\ensuremath{\rho}}}_{\stackrel{P\vec}{K}}(\stackrel{P\vec}{k};\phantom{\rule{0.16em}{0ex}}\ensuremath{\varepsilon}), which unfolds the primitive cell expectation values {\ensuremath{\varphi}}^{\mathrm{pc}}(\stackrel{P\vec}{k};\ensuremath{\varepsilon}) of any arbitrary operator \ensuremathφ\ifmmode^\elseˆ\fi\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{\ensuremath{\varphi}}\ensuremathφ\ifmmode^\elseˆ\fi​ according to {\ensuremath{\varphi}}^{\mathrm{pc}}(\stackrel{P\vec}{k};\ensuremath{\varepsilon})=\text{Tr}({\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{\ensuremath{\rho}}}_{\stackrel{P\vec}{K}}(\stackrel{P\vec}{k};\phantom{\rule{0.16em}{0ex}}\ensuremath{\varepsilon})\phantom{\rule{0.16em}{0ex}}\phantom{\rule{0.16em}{0ex}}\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{\ensuremath{\varphi}}). As a proof of concept, we apply the method to obtain the unfolded band structures, as well as the expectation values of the Pauli spin matrices, for prototypical physical systems described by two-component spinor eigenfunctions.
The problem of expanding a density operator $\ensuremath{\rho}$ in forms that simplify the evaluation of important classes of quantum-mechanical expectation values is studied. The weight function $P(\ensuremath{\alpha})$ of the PPP representation, the Wigner distribution $W(\ensuremath{\alpha})$, and the function $〈\ensuremath{\alpha}|\ensuremath{\rho}|\ensuremath{\alpha}〉$, where $|\ensuremath{\alpha}〉$ is a coherent state, are discussed from a unified point of view. Each of these quasiprobability distributions is examined as the expectation value of a Hermitian operator, as the weight function of an integral representation for the density operator and as the function associated with the density operator by one of the operator-function correspondences defined in the preceding paper. The weight function $P(\ensuremath{\alpha})$ of the PPP representation is shown to be the expectation value of a Hermitian operator all of whose eigenvalues are infinite. The existence of the function $P(\ensuremath{\alpha})$ as an infinitely differentiable function is found to be equivalent to the existence of a well-defined antinormally ordered series expansion for the density operator in powers of the annihilation and creation operators aaa and ${a}^{\ifmmode\dagger\else\textdagger\fi{}}$. The Wigner distribution $W(\ensuremath{\alpha})$ is shown to be a continuous, uniformly bounded, square-integrable weight function for an integral expansion of the density operator and to be the function associated with the symmetrically ordered power-series expansion of the density operator. The function $〈\ensuremath{\alpha}|\ensuremath{\rho}|\ensuremath{\alpha}〉$, which is infinitely differentiable, corresponds to the normally ordered form of the density operator. Its use as a weight function in an integral expansion of the density operator is shown to involve singularities that are closely related to those which occur in the PPP representation. A parametrized integral expansion of the density operator is introduced in which the weight function $W(\ensuremath{\alpha},s)$ may be identified with the weight function $P(\ensuremath{\alpha})$ of the PPP representation, with the Wigner distribution $W(\ensuremath{\alpha})$, and with the function $〈\ensuremath{\alpha}|\ensuremath{\rho}|\ensuremath{\alpha}〉$ when the order parameter sss assumes the values $s=+1, 0, \ensuremath{-}1$, respectively. The function $W(\ensuremath{\alpha},s)$ is shown to be the expectation value of the ordered operator analog of the $\ensuremath{\delta}$ function defined in the preceding paper. This operator is in the trace class for Res<0\mathrm{Res}<0Res<0, has bounded eigenvalues for Res=0\mathrm{Res}=0Res=0, and has infinite eigenvalues for s=1s=1s=1. Marked changes in the properties of the quasiprobability distribution $W(\ensuremath{\alpha},s)$ are exhibited as the order parameter sss is varied continuously from $s=\ensuremath{-}1$, corresponding to the function $〈\ensuremath{\alpha}|\ensuremath{\rho}|\ensuremath{\alpha}〉$, to s=+1s=+1s=+1, corresponding to the function $P(\ensuremath{\alpha})$. Methods for constructing these functions and for using them to compute expectation values are presented and illustrated with several examples. One of these examples leads to a physical characterization of the density operators for which the PPP representation is appropriate.
In Chap. 2 we solved for the probability amplitudes Ca and C.b explicitly. The results of our discussion, such as the probability of a transition or the value of the induced dipole moment, were invariably expressed in terms of bilinear combinations of the amplitudes, such as CaCa* and CaCi>*. In fact, the expectation value of any observable involves bilinear combinations. Hence an alternative formulation of quantum mechanics consists of dealing with the bilinear quantities directly. The method involves organizing the quantities in a matrix form called the density matrix. There are two principal advantages in doing so. First, the resulting mathematics is often simpler. Sec­ ond, when the wave function for an ensemble of systems is not known but the probabilities for having various different wave functions are known, the en­ semble can be described by a weighted sum of individual density matrices. In particular, the amplitudes cannot themselves describe simply certain com­ mon statistical phenomena, such as the effects of elastic collisions on the in­ duced dipole moments of atoms.
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We present three different matrix bases that can be used to decompose density matrices of d -dimensional quantum systems, so-called qudits: the generalized Gell–Mann matrix basis , the polarization operator basis and the Weyl operator basis . Such a decomposition can be identified with a vector—the Bloch vector, i.e. a generalization of the well-known qubit case—and is a convenient expression for comparison with measurable quantities and for explicit calculations avoiding the handling of large matrices. We present a new method to decompose density matrices via so-called standard matrices, consider the important case of an isotropic two-qudit state and decompose it according to each basis. In the case of qutrits we show a representation of an entanglement witness in terms of expectation values of spin-1 measurements, which is appropriate for an experimental realization.