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Physical Review A

Reducing anomalous reflection from complex absorbing potentials: A semiclassical approach

Micheline B. Soley, Kobra Nasiri Avanaki, Eric J. Heller

Published Apr 6, 2021• 6 citations
Publisher

Abstract

Numerical simulations are frequently required for quantum scattering problems and often face difficulties with finite grids and unwanted, unphysical reflections. For decades, improved complex absorbing potentials (CAPs) have been sought. Today, the rise of ultracold physics makes a solution essential as CAP errors increase at lower energies. We present a method that provides a physical, semiclassical picture of how to improve CAPs based on the behavior of classical trajectories. The method does not rely on the mathematical formalism often required by existing methods and reduces the error associated with CAP-based calculation of the low-energy scattering wavefunctions by up to several orders of magnitude relative to the standard Woods-Saxon approach, as demonstrated via the distorted-wave Born approximation. This indicates the method may be applied to the numerical simulation of collisions in the ultracold regime.

DOI
10.1103/physreva.103.l041301

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Numerical simulations are frequently required for quantum scattering problems and often face difficulties with finite grids and unwanted, unphysical reflections. For decades, improved complex absorbing potentials (CAPs) have been sought. Today, the rise of ultracold physics makes a solution essential as CAP errors increase at lower energies. We present a method that provides a physical, semiclassical picture of how to improve CAPs based on the behavior of classical trajectories. The method does not rely on the mathematical formalism often required by existing methods and reduces the error associated with CAP-based calculation of the low-energy scattering wavefunctions by up to several orders of magnitude relative to the standard Woods-Saxon approach, as demonstrated via the distorted-wave Born approximation. This indicates the method may be applied to the numerical simulation of collisions in the ultracold regime.
Ultracold atoms and molecules provide an unprecedented view into the role of quantum effects in chemical reactions. However, these same quantum effects make ultracold chemical reactions notoriously difficult to simulate. Contrary to conventional wisdom that ultracold systems necessitate quantum approaches, with classical mechanics offering a rough approximation at best, the past three decades have seen an explosion in classical, quasiclassical, and semiclassical approaches that yield near-exact results for ultracold systems─including in cases where today's quantum methods would be computationally intractable. This review illustrates the power of these approaches with 30 years' worth of numerical and experimental evidence. The review provides a comprehensive account of the successes of universal classical post-threshold laws for low-energy atomic and molecular scattering systems, as well as the cutting edge in quasiclassical approaches that unravel the ongoing controversy surrounding long-lived collision complex lifetimes in ultracold collisions. Special attention is placed on atomic systems where classical scaling laws hold directly at zero Kelvin, which underline the predictive power classical methods can offer even in the most extreme quantum chemical environments. The review culminates with a discussion of broader implications for classically inspired approaches to prototypically quantum chemistry in the second quantum revolution.
In this paper, the reflection and transmission of plane waves are examined from a complex potential. Such potentials have the property of absorbing wave packets incident on them and are used widely in time-dependent quantum scattering theory. The purpose of the study is to determine the optimal form of potential to be used for absorbing wave packets near the edges of finite grids in coordinate space. The best potentials for such purposes lead to the minimum possible transmission and reflection of the incident wave packet. The Jeffreys–Wentzel–Kramers–Brillouin (JWKB) theory is used to address this problem and a new form for the optimal complex potential is proposed. A scaled dimensionless form of the Schrödinger equation is also derived, so that the parameters of any optimized potential obtained for a particular collision energy and mass combination may be readily converted to apply to a new set of masses and energies.
A semiclassical method of complex trajectories for the calculation of the tunneling exponent in systems with many degrees of freedom is further developed. It is supplemented with an easily implementable technique, which enables one to single out the physically relevant trajectory from the whole set of complex classical trajectories. The method is applied to semiclassical transitions of a bound system through a potential barrier. We find that the properties of physically relevant complex trajectories are qualitatively different in the cases of potential tunneling at low energy and dynamical tunneling at energies exceeding the barrier height. Namely, in the case of high energies, the physically relevant complex trajectories describe tunneling via creation of a state close to the top of the barrier. The method is checked against exact solutions of the Schrodinger equation in a quantum mechanical system of two degrees of freedom.
A semiclassical method of complex trajectories for the calculation of the tunneling exponent n systems with many degrees of freedom is further developed. It is supplemented with an easily implemented technique that enables one to single out the physically relevant trajectory from the whole set of complex classical trajectories. The method is applied to semiclassical transitions of a bound system through a potential barrier. We find that the properties of physically relevant complex trajectories are qualitatively different in the cases of potential tunneling at low energy and dynamical tunneling at energies exceeding the barrier height. Namely, in the case of high energies, the physically relevant complex trajectories describe tunneling via creation of a state close to the top of the barrier. The method is checked against exact solutions of the Schrödinger equation in a quantum-mechanical system of two degrees of freedom.
We present the first unified analytical description of the bound, scattering, and Gamow (metastable) resonance states of the one-dimensional symmetric Woods--Saxon potential within the framework of Dunkl quantum mechanics, establishing a single analytical framework that consistently describes all physically relevant spectral regimes. The Dunkl deformation introduces a reflection-sector-dependent inverse-square interaction that precludes a direct analytical treatment of the corresponding Schrödinger equation. By employing a Pekeris-type approximation, the problem is transformed into a hypergeometric differential equation, enabling the derivation of analytical wave functions, bound-state quantization conditions, scattering amplitudes, and Gamow resonance solutions within a unified formalism. The results reveal that the Dunkl deformation fundamentally modifies the system's spectral properties by generating a reflection-sector-dependent splitting of the bound-state spectrum, along with quantitative changes in the reflection and transmission probabilities. The narrow transmission peaks are shown to originate from long-lived Gamow resonance states, whose complex energies, decay widths, and lifetimes are determined through analytic continuation into the complex-energy plane. In the limit of vanishing Dunkl deformation, the conventional Woods--Saxon results are fully recovered, confirming the consistency of the proposed formalism. The proposed analytical framework provides a versatile approach for investigating finite-range potentials in Dunkl quantum mechanics and opens the way to systematic studies of reflection-deformed quantum systems beyond the Woods--Saxon interaction.
We propose a semiclassical wave packet propagation method relying on classical trajectories in a complex phase space. It is based on the Schrödinger wave equation and the usual expansion with respect to ℏ, except that the amplitude of the wave packet is taken into account at the very zeroth order, unlike in the usual WKB method where it is treated as a corrective or first order term. Formally, it amounts to making both the wavelength and the width of the wave packet tend to zero with ℏ. The action and consequently the classical trajectories derived are complex. This method is tested successfully in many cases, analytically or numerically, including the bounce and even the splitting of the wave packet. Our method appears to be much more accurate than the WKB method while less computationally demanding than the Van-Vleck formula. Moreover, it has a particularly interesting property: the singularities (caustics) of the usual semiclassical theories do not appear in this formalism in all cases tested.