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Physical review. B, Condensed matter

Causal trajectories description of atom diffraction by surfaces

Ángel S. Sanz, F. Borondo, Salvador Miret-Artés

Published Mar 15, 2000• 104 citations
Publisher

Abstract

The method of quantum trajectories proposed by de Broglie and Bohm is applied to the study of atom diffraction by surfaces. As an example, a realistic model for the scattering of He off corrugated Cu is considered. In this way, the final angular distribution of trajectories is obtained by box counting, which is in excellent agreement with the results calculated by standard $S$ matrix methods of scattering theory. More interestingly, the accumulation of quantum trajectories at the different diffraction peaks is explained in terms of the corresponding quantum potential. This nonlocal potential ``guides'' the trajectories causing a transition from a distribution near the surface, which reproduces its shape, to the final diffraction pattern observed in the asymptotic region, far from the diffracting object. These two regimes are homologous to the Fresnel and Fraunhofer regions described in undulatory optics. Finally, the turning points of the quantum trajectories provide a better description of the surface electronic density than the corresponding classical ones, usually employed for this task.

DOI
10.1103/physrevb.61.7743

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Physical Review A•Jun 29, 2006•1 citation
The method of quantum trajectories proposed by de Broglie and Bohm is applied to the study of atom diffraction by surfaces. As an example, a realistic model for the scattering of He off corrugated Cu is considered. In this way, the final angular distribution of trajectories is obtained by box counting, which is in excellent agreement with the results calculated by standard SSS matrix methods of scattering theory. More interestingly, the accumulation of quantum trajectories at the different diffraction peaks is explained in terms of the corresponding quantum potential. This nonlocal potential ``guides'' the trajectories causing a transition from a distribution near the surface, which reproduces its shape, to the final diffraction pattern observed in the asymptotic region, far from the diffracting object. These two regimes are homologous to the Fresnel and Fraunhofer regions described in undulatory optics. Finally, the turning points of the quantum trajectories provide a better description of the surface electronic density than the corresponding classical ones, usually employed for this task.
Diffraction and interference of matter waves are key phenomena in quantum mechanics. Here we present some results on particle diffraction in a wide variety of situations, ranging from simple slit experiments to more complicated cases such as atom scattering by corrugated metal surfaces and metal surfaces with simple and isolated adsorbates. The principal novelty of our study is the use of the so-called Bohmian formalism of quantum trajectories. These trajectories are able to satisfactorily reproduce the main features of the experimental results and, more importantly, they provide a causal intuitive interpretation of the underlying dynamics. In particular, we will focus our attention on: (a) a revision of the concepts of near and far field in undulatory optics; (b) the transition to the classical limit, where it is found that although the quantum and classical diffraction patterns tend to be quite similar, some quantum features are maintained even when the quantum potential goes to zero; and (c) a qualitative description of the scattering of atoms by metal surfaces in the presence of a single adsorbate.
The transition to the classical limit in atom-surface diffraction is studied using the de Broglie-Bohm causal formalism. In particular, we focus on rainbow scattering, which is a well-defined effect in classical mechanics and has a clear counterpart in quantum mechanics. In order to achieve this limit, we consider the scattering of particles with increasing masses off a Cu(110) surface. Although the classical limit seems strictly unreachable, quantum trajectories mimic the characteristics of the classical intensity distribution, and their use allows to unveil the mechanism by which the quantum rainbow condition takes place.
We investigate the phenomenon of the diffraction of charged particles by thin material targets using the method of the de Broglie–Bohm quantum trajectories. The particle wave function can be modeled as a sum of two terms ψ = ψingoing+ ψoutgoing. A thin separator exists between the domains of prevalence of the ingoing and outgoing wavefunction terms. The structure of the quantum-mechanical currents in the neighborhood of the separator implies the formation of an array of quantum vortices. The flow structure around each vortex displays a characteristic pattern called "nodal point–X point complex". The X point gives rise to stable and unstable manifolds. We find the scaling laws characterizing a nodal point–X point complex by a local perturbation theory around the nodal point. We then analyze the dynamical role of vortices in the emergence of the diffraction pattern. In particular, we demonstrate the abrupt deflections, along the direction of the unstable manifold, of the quantum trajectories approaching an X-point along its stable manifold. Theoretical results are compared to numerical simulations of quantum trajectories. We finally calculate the times of flight of particles following quantum trajectories from the source to detectors placed at various scattering angles θ, and thereby propose an experimental test of the de Broglie–Bohm formalism.
The elastic resonant scattering of He atoms off the Cu(117) surface is fully described with the formalism of quantum trajectories provided by Bohmian mechanics. Within this theory of quantum motion, the concept of trapping is widely studied and discussed. Classically, atoms undergo impulsive collisions with the surface, and then the trapped motion takes place covering at least two consecutive unit cells. However, from a Bohmian viewpoint, atom trajectories can smoothly adjust to the equipotential energy surface profile in a sort of sliding motion; thus the trapping process could eventually occur within one single unit cell. In particular, both threshold and selective adsorption resonances are explained by means of this quantum trapping considering different space and time scales. Furthermore, a mapping between each region of the (initial) incoming plane wave and the different parts of the diffraction and resonance patterns can be easily established, an important issue only provided by a quantum trajectory formalism.
The de Broglie-Bohm causal interpretation of quantum mechanics is discussed, and applied to the hydrogen atom in several contexts. Prominent critiques of the causal program are noted and responses are given; it is argued that the de Broglie-Bohm theory is of notable interest to physics. Using the causal theory, electron trajectories are found for the conventional Schrödinger, Pauli and Dirac hydrogen eigenstates. In the Schrödinger case, an additional term is used to account for the spin; this term was not present in the original formulation of the theory but is necessary for the theory to be embedded in a relativistic formulation. In the Schrödinger, Pauli and Dirac cases, the eigenstate trajectories are shown to be circular, with electron motion revolving around the z-axis. Electron trajectories are also found for the 1s-2p0 transition problem under the Schrödinger equation; it is shown that the transition can be characterized by a comparison of the trajectory to the relevant eigenstate trajectories. The structures of the computed trajectories are relevant to the question of the possible evolution of a quantum distribution towards the standard quantum distribution (quantum equilibrium); this process is known as quantum relaxation. The transition problem is generalized to include all possible transitions in hydrogen stimulated by semi-classical radiation, and all of the trajectories found are examined in light of their implications for the evolution of the distribution to the standard distribution. Several promising avenues for future research are discussed.
When cold atoms approach a periodically magnetized surface, they are scattered by the effective repulsive potential $U(x,y)={\ensuremath{\mu}}_{B}{m}_{F}gB(x,y)$. If the period aaa of the magnetized surface is larger than the de Broglie wavelength $\ensuremath{\lambda}$ of the atoms, the atoms are diffracted. We have developed a method for calculating the location and intensity of the diffraction peaks using formal scattering theory. We solve the exact two-dimensional Schr\"odinger equation with the finite element method and calculate the scattering amplitude $f(\ensuremath{\phi})$ using the integral formula; a plot of $\ensuremath{\mid}f(\ensuremath{\phi}){\ensuremath{\mid}}^{2}$ provides a visualization of the diffraction pattern. By varying the experimental parameters within a realistic range, we predict the optimal conditions for observing atom diffraction.