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arXiv:2502.19695 · Physical Review A

Physical relevance of time-independent scattering calculations in non-Hermitian systems: The role of time-growing bound states

Chao Zheng

Published Oct 3, 2025• 1 citation
arXivHTMLPDF

Abstract

Time-independent scattering methods are widely employed to analyze transport in non-Hermitian systems. Their application, however, rests on a critical yet often overlooked assumption: that an incident wave is a pure superposition of scattering states. In practice, any physically realistic, spatially localized wave packet will generally have a nonzero overlap with the system's bound states, thereby violating this premise. While this violation is inconsequential in Hermitian systems, it can invalidate the conventional scattering picture in their non-Hermitian counterparts. The underlying cause is the emergence of time-growing bound states, which manifest as poles of the scattering matrix ($S$ matrix) in the first quadrant of the complex wave-number plane. Any initial overlap with these states becomes exponentially amplified, eventually dominating the long-time dynamics. Consequently, the actual evolution of a wave packet diverges dramatically from the conventional scattering picture, rendering the transmission and reflection coefficients derived from time-independent scattering methods unphysical. Using tight-binding models with non-Hermiticity introduced via imaginary on-site potentials or asymmetric hopping, we demonstrate that parameter regimes supporting such growing states are common. We therefore conclude that an analysis of $S$-matrix poles is an indispensable step to confirm the physical relevance of time-independent scattering calculations in non-Hermitian systems.

DOI
10.1103/gzyf-77hr

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Time-independent scattering methods are widely employed to analyze transport in non-Hermitian systems. Their application, however, rests on a critical yet often overlooked assumption: that an incident wave is a pure superposition of scattering states. In practice, any physically realistic, spatially localized wave packet will generally have a nonzero overlap with the system's bound states, thereby violating this premise. While this violation is inconsequential in Hermitian systems, it can invalidate the conventional scattering picture in their non-Hermitian counterparts. The underlying cause is the emergence of time-growing bound states, which manifest as poles of the scattering matrix (SSS matrix) in the first quadrant of the complex wave-number plane. Any initial overlap with these states becomes exponentially amplified, eventually dominating the long-time dynamics. Consequently, the actual evolution of a wave packet diverges dramatically from the conventional scattering picture, rendering the transmission and reflection coefficients derived from time-independent scattering methods unphysical. Using tight-binding models with non-Hermiticity introduced via imaginary on-site potentials or asymmetric hopping, we demonstrate that parameter regimes supporting such growing states are common. We therefore conclude that an analysis of SSS-matrix poles is an indispensable step to confirm the physical relevance of time-independent scattering calculations in non-Hermitian systems.
The solutions of the time-independent Schr\"odinger equation for non-Hermitian (NH) Hamiltonians have been extensively studied and calculated in many different fields of physics by using L2{L}^{2}L2 methods that originally have been developed for the calculations of bound states. The existing non-Hermitian formalism breaks down when dealing with wave packets (WPs). An open question is how time-dependent expectation values can be calculated when the Hamiltonian is NH? Using the FFF-product formalism that was recently proposed by Moiseyev and Lein [J. Phys. Chem. 107, 7181 (2003)] we calculate the time-dependent expectation values of different observable quantities for a simple well-known study test case model Hamiltonian. We carry out a comparison between these results and those obtained from conventional (i.e., Hermitian) quantum mechanics (QM) calculations. The remarkable agreement between these results emphasizes the fact that in NH QM, unlike standard QM, there is no need to split the entire space into two regions, i.e., the interaction region and its surrounding. Our results open a door for a type of WP propagation calculations within the NH QM formalism that until now were impossible. In particular our work is relevant to the many different fields in physics and chemistry where complex absorbing potentials are introduced in order to reduce the propagation calculations to a restricted region in space where the artificial reflections from the edge of the numerical grid or box are avoided.
As discussed in the previous chapter, the poles of the S-matrix are identified with discrete eigenvalues of the time-independent Schrödinger equation, where the asymptotes of the corresponding eigenfunctions are either purely outgoing waves or purely incoming waves. More specifically, the bound and decay resonance poles are obtained by imposing the outgoing boundary conditions on the solutions of the time-independent Schrödinger equation, while the anti-bound and virtual states (sometimes referred to as capture resonances) are associated with the solutions obtained under the requirement of the incoming boundary conditions. Except for the bound states, all other poles of the S-matrix are associated with exponentially divergent wavefunctions which by definition do not belong to the Hilbert space of conventional Hermitian quantum mechanics. This fact represents a major difficulty for the development of a non-Hermitian quantum mechanical formalism. Consequently, one may wonder, for example, how to properly define an inner product in non-Hermitian quantum mechanics (NHQM) if the wavefunctions diverge asymptotically. We recall in this context that the concept of an inner product constitutes a fundamental building block of standard (Hermitian) quantum mechanics (QM), by means of which one defines the quantum mechanical expectation values of physically observable quantities over the quantum states under consideration. An inner product for NHQM is necessary in order to accommodate the tools of conventional QM. Furthermore, one might anticipate that an appropriate NHQM inner product would also facilitate practical numerical calculation of the S-matrix poles for those cases where the eigenvalues of the Hamiltonian do not possess an analytical closed form expression (unlike the cases studied in the previous chapter).
In Hermitian impurity scattering, each isolated late-time exponential is the fingerprint of a bound state. We show that this correspondence breaks down in non-Hermitian bands. For a single impurity in a non-Hermitian lattice, the late-time signal is controlled by isolated complex frequencies selected by the analytic continuation of the Green's function relevant to real-time dynamics, which we term dynamical poles (DPs). DPs need not coincide with static bound states: one may appear without any bound-state counterpart, while a static bound state may be dynamically invisible. The remainder of the signal is an incoherent background set by complex continuum edges. Our results establish that the real-time analytic structure of the Green's function, not the static eigenvalue problem alone, organizes non-Hermitian impurity scattering.
The Hermitian properties of the Hamiltonian are related not only to the operator itself but also to the functions on which it acts. Hermitian Hamiltonians operate on functions in the L 2 Hilbert space which correspond to boundary conditions which vanish at infinity. In this chapter, in order to move into the non-Hermitian domain, we will impose on the solutions to the time-independent Schrödinger equation (TISE) different boundary conditions which lead to solutions which can be associated with different types of the complex poles of the scattering matrix. These solutions will contain information which was not available within the scope of functions in L 2 . By imposing outgoing boundary conditions on the eigenfunctions of the timeindependent Hamiltonian complex eigenvalues, E res = ε − (i/2)Г, are obtained. These complex energies are associated with decaying resonance states which were discussed in the previous two chapters. The bound states (if they exist) appear as real eigenvalues since they result from exactly such outgoing boundary conditions which appear under the threshold energy. When incoming boundary conditions are imposed two kind of solution are obtained. One type of solution is the complex conjugates of the decay resonance solutions mentioned above. In scattering theory text books (see Taylor for example) the physical resonance solutions are associated with the poles of the scattering matrix which are embedded in the lower half of the complex energy plane. However, in nuclear physics the complex poles embedded in the upper half of the complex energy plane, so-called virtual states , are denoted as capture resonances .
We derive and explain the key ideas behind a time-dependent formulation of quantum scattering theory, applicable generally to systems with a finite-range scattering potential. The scattering is initiated and probed by plane wave packets, which are localized just outside the range of the potential. The asymptotic limits of conventional scattering theory (initiation in the remote past; detection in the remote future) are not taken. Instead, the differential cross section (DCS) is obtained by projecting the scattered wave packet onto the probe plane wave packets. The projection also yields a time-dependent version of the DCS. Cuts through the wave packet, just as it exits the scattering potential, yield time-dependent and time-independent angular distributions that give a close-up picture of the scattering which complements the DCS. We have previously applied the theory to interpret experimental cross sections of chemical reactions [e.g., S. C. Althorpe, F. Fern\'andez-Alonso, B. D. Bean, J. D. Ayers, A. E. Pomerantz, R. N. Zare, and E. Wrede, Nature (London) 416, 67 (2002)]. This paper gives the derivation of the theory, and explains its relation to conventional scattering theory. For clarity, the derivation is restricted to spherical-particle scattering, though it may readily be extended to general multichannel systems. We illustrate the theory using a simple application to hard-sphere scattering.
We consider the interaction between the Hermitian world, represented by a real delta-function potential $\ensuremath{-}\ensuremath{\alpha}\ensuremath{\delta}(x)$, and the non-Hermitian world, represented by a PT-symmetric pair of delta functions with imaginary coefficients $i\ensuremath{\beta}(\ensuremath{\delta}(x\ensuremath{-}L)\ensuremath{-}\ensuremath{\delta}(x+L))$. In the context of standard quantum mechanics, the effect of the introduction of the imaginary delta functions on the bound-state energy of the real delta function and its associated wave function is small for LLL large. However, scattering from the combined potentials does not conserve probability as conventionally defined. Both these problems can be studied instead in the context of quasi-Hermiticity, whereby quantum mechanics is endowed with a new metric $\ensuremath{\eta}$, and consequently a new wave function $\ensuremath{\Psi}(x)$, defined in terms of the original wave function $\ensuremath{\psi}(x)$ by means of $\ensuremath{\eta}$. In this picture, working perturbatively in $\ensuremath{\beta}$, the bound-state wave function is actually unchanged from its unperturbed form for $|x|\ensuremath{\ll}L$. However, the scattering wave function, for $|x|\ensuremath{\gg}L$, is changed in a significant manner. In particular, there are incoming and outgoing waves on both sides of the potential. One can then no longer talk in terms of reflection and transmission coefficients, but the total right-moving flux is now conserved.