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arXiv:cond-mat/9709306 · Physical Review Letters

Quantum-Mechanical Position Operator in Extended Systems

Raffaele Resta

Published Mar 2, 1998• 718 citations
arXivHTMLPDF

Abstract

The position operator (defined within the Schr\"odinger representation in the standard way) becomes meaningless when periodic boundary conditions are adopted for the wave function, as usual in condensed matter physics. I show how to define the position expectation value by means of a simple many-body operator acting on the wave function of the extended system. The relationships of the present findings to the Berry-phase theory of polarization are discussed.

DOI
10.1103/physrevlett.80.1800

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The position operator (defined within the Schr"odinger representation in the standard way) becomes meaningless when periodic boundary conditions are adopted for the wave function, as usual in condensed matter physics. I show how to define the position expectation value by means of a simple many-body operator acting on the wave function of the extended system. The relationships of the present findings to the Berry-phase theory of polarization are discussed.
The position operator (defined within Schrödinger representation as usual) becomes meaningless when the usual Born-von Kármán periodic boundary conditions are adopted: this fact is at the root of the polarization problem. I show how to define the position expectation value by means of rather peculiar many-body (multiplicative) operator acting on the wavefunction of the extended system. This definition can be regarded as the generalization of a precursor work, apparently unrelated to the polarization problem. For uncorrelated electrons, the present finding coincides with the so-called “single-point Berry phase” formula, which can hardly be regarded as the approximation of a continuum integral, and is computationally very useful for disordered systems. Simulations which are based on this concept are being performed by several groups.
The quantum mechanical position operators, and their products, are not well-defined in systems obeying periodic boundary conditions. Here we extend the work of Resta [Phys. Rev. Lett. 80, 1800 (1998)], who developed a formalism to calculate the electronic polarization as an expectation value of a many-body operator, to include higher multipole moments, e.g., quadrupole and octupole. We define nthn\mathrm{th}nth-order multipole operators whose expectation values can be used to calculate the nthn\mathrm{th}nth multipole moment when all of the lower moments are vanishing (modulo a quantum). We show that changes in our operators are tied to flows of $n\ensuremath{-}1\mathrm{st}$ multipole currents, and encode the adiabatic evolution of the system in the presence of an $n\ensuremath{-}1\mathrm{st}$ gradient of the electric field. Finally, we test our operators on a set of tight-binding models to show that they correctly determine the phase diagrams of topological quadrupole and octupole models, capture an adiabatic quadrupole pump, and distinguish a bulk quadrupole moment from other mechanisms that generate corner charges.
The expectation value definitions over an extended space from the considered Hilbert space of the system under consideration is given in another paper of the second author in this symposium. There, in that paper, the conceptuality rather than specification is emphasized on. This work uses that conceptuality to investigate the time evolutions of the position related operators' expectation values not in its standard meaning but rather in a new version of the definition over not the original Hilbert space but in the space obtained by extensions via introducing the images of the given initial wave packet under the positive integer powers of the system Hamiltonian. These images may not be residing in the same space of the initial wave packet when certain singularities appear in the structure of the system Hamiltonian. This may break down the existence of the integrals in the definitions of the expectation values. The cure is the use of basis functions in the abovementioned extended space and the sandwiching of the target operator whose expectation value is under questioning by an appropriately chosen operator guaranteeing the existence of the relevant integrals. Work specifically focuses on the hydrogen-like quantum systems whose Hamiltonians contain a polar singularity at the origin.
At the quantum scale, objects such as fundamental particles, atoms, and molecules are modeled as localized wavepackets rather than concrete objects. As such, some quantities that are well-defined at our human scale physics instead become uncertain. For instance, quantum objects do not have a precise position, and instead their position is understood probabilistically and we look to the expected, or average, value of the position. Another quirk of quantum mechanics is that quantities such as position and momentum become operators that act on functions, similar to matrices acting on vectors. As such, quantities that may have commuted classically may not at the quantum level. For instance, position (x) and momentum (p) commute in classical physics (xp = px), but they do not commute at the quantum level (xp ≠ px). For noncommuting operators A and B, the uncertainty principle qualitatively describes how well one can know A and B simultaneously: the more certain one is of the value of A, the less one knows the value B and vice versa. The standard example is that of position and momentum: the Heisenberg uncertainty principle states that the more certain one is of the position of a quantum object, the more uncertain one is about its momentum. The classic uncertainty principles between noncommuting operators are those of position and momentum, the z and x or y components of angular momentum, and number and phase operators. These operators are very rigid and do not provide easy generalization to more general operators. In this project, we used an infinite matrix representation to analyze the uncertainty principle underlying position and momentum which allows for broader generalization. The biggest component of this project was determining eigenvalues of infinite banded matrices which was aided by the use of the mathematical software Mathematica.
A linear one-dimensional Schr\"odinger equation, defined by means of a non-Hermitian Hamiltonian characterized by position-dependent masses, was proposed lately. Herein we present an exact classical field theory for this equation, showing the need for an extra field $\ensuremath{\Phi}(x,t)$, in addition to the usual one, $\ensuremath{\Psi}(x,t)$, similar to what was done recently in the analysis of a class of nonlinear quantum equations. These generalizations of the Schr\"odinger equation depend on an index qqq, in such a way that the standard case is recovered in the limit $q\ensuremath{\rightarrow}1$. Particularly, the field $\ensuremath{\Phi}(x,t)$ becomes ${\ensuremath{\Psi}}^{*}(x,t)$ only when $q\ensuremath{\rightarrow}1$ and satisfies a similar Schr\"odinger equation for the Hermitian conjugate of the Hamiltonian operator. In terms of these two fields one may define a probability density following a standard continuity equation, leading to the preservation of probability in Cartesian space. Simple applications are performed by solving the equations for the two fields.