Quantum theory of atom-surface scattering: Incommensurate and fluid adsorbates

The problem of atomic scattering from adsorbate-covered surfaces, treated earlier for the case of commensurate overlayers, is considered again in the eikonal approximation for incommensurate lattice phases and for fluid phases. Stochastic methods are employed and for a specific model (hard bosses on a plane) it is shown how the statistical and geometric problems can be separately solved. In order to explain the meaning of the coherent and incoherent scattering contributions a time-dependent theory is introduced and it is shown that the incoherent “elastic” scattering is in fact weakly inelastic and (for classical diffusion with diffusion coefficient D) has an energy width of the order ?DQ², where Q is the parallel momentum transfer. The problem of the decay of substrate diffraction intensities when the coverage of random impurities is increased is also discussed.     

Semiempirical determination of the atom-surface interaction

We discuss three methods of determining V(z), the lateral average (G = 0 Fourier component) of the atom-surface interaction, from the bound state spectrum found in beam scattering. One method uses the Rydberg-Klein-Rees technique, which yields the width of the potential (i.e., separation of classical turning points) as a function of energy. This method incorporates also the known asymptotic form V ～ ?C₃z^?3, whereC₃ is derived from the polarizability and dielectric function of atom and solid, respectively. The second method uses a hybrid potential, constructed from a Morse potential with shifted zero of energy connected to the asymptotic form,?C₃z^?3, requiring continuity of V and $\text{d}\text{V}\text{d}\text{z}$. The third potential is a Lennard-Jones 3–9 interaction. Results are presented for H and He scattering from LiF and NaF.     

Quantum and Classical Correlations in the Solid-State NMR Free Induction Decay

The free induction decay (FID) of the transverse magnetization in a dipolar-coupled rigid lattice is a fundamental problem in magnetic resonance and in the theory of many-body systems. As it was shown earlier the FID shapes for the systems of classical magnetic moments and for quantum nuclear spin ones coincide if there are many nearly equivalent nearest neighbors n in a solid lattice. In this paper, we reduce a multispin density matrix of above system to a two-spin matrix. Then we obtain analytic expressions for the mutual information and the quantum and classical parts of correlations at the arbitrary spin quantum number S, in the high-temperature approximation. The time dependence of these functions is expressed via the derivative of the FID shape. To extract classical correlations for S > 1/2 we provide generalized POVM measurement (positive-operator-valued measure) using the basis of spin coherent states. We show that in every pair of spins the portion of quantum correlations changes from 1/2 to 1/(S + 1) when S is growing up, and quantum properties disappear completely only if S → ∞.     

On Algebraic Integrability of the Deformed Elliptic Calogero-Moser Problem

Abstract

We discuss stationary solutions of the discrete nonlinear Schrödinger equation (DNSE) with a potential of the ? ⁴ type which is generically applicable to several quantum spin, electron and classical lattice systems. We show that there may arise chaotic spatial structures in the form of incommensurate or irregular quantum states. As a first (typical) example we consider a single electron which is strongly coupled with phonons on a 1D chain of atoms — the (Rashba)–Holstein polaron model. In the adiabatic approximation this system is conventionally described by the DNSE. Another relevant example is that of superconducting states in layered superconductors described by the same DNSE. Amongst many other applications the typical example for a classical lattice is a system of coupled nonlinear oscillators. We present the exact energy spectrum of this model in the strong coupling limit and the corresponding wave function. Using this as a starting point we go on to calculate the wave function for moderate coupling and find that the energy eigenvalue of these structures of the wave function is in exquisite agreement with the exact strong coupling result. This procedure allows us to obtain (numerically) exact solutions of the DNSE directly. When applied to our typical example we find that the wave function of an electron on a deformable lattice (and other quantum or classical discrete systems) may exhibit incommensurate and irregular structures. These states are analogous to the periodic, quasiperiodic and chaotic structures found in classical chaotic dynamics.     

The zero-point energy in the molecular hydrogen crystal

We propose a modified Einstein approximation to describe zero-point energy vibrations in a quantum crystal. Our aim was to develop a computationally cheap tool suitable for lattice structure optimisation. As in the classical Einstein model the representative atom vibrates in an effective potential due to the surrounding atoms of the crystal; the atoms however are not strictly placed at the positions corresponding to the crystal potential energy minima but their positions are described by the quantum mechanical density distributions. The effective potential computed that way is suitable for the application in solid para-hydrogen in contrast to the normal (unmodified) Einstein approximation. We compute the cohesive energy of the para-hydrogen crystal and perform lattice structure optimisation. The hexagonal closed packed is more stable than the fcc closed packed lattice and the lattice constants obtained are in very good agreement with the experimental values.     

Quantum scattering from classical field theory

We show that scattering amplitudes between initial wave packet states and certain coherent final states can be computed in a systematic weak coupling expansion about classical solutions satisfying initial-value conditions. The initial-value conditions are such as to make the solution of the classical field equations amenable to numerical methods. We propose a practical procedure for computing classical solutions which contribute to high energy two-particle scattering amplitudes. We consider in this regard the implications of a recent numerical simulation in classical SU(2) Yang-Mills theory for multiparticle scattering in quantum gauge theories and speculate on its generalization to electroweak theory. We also generalize our results to the case of complex trajectories and discuss the prospects for finding a solution to the resulting complex boundary value problem, which would allow the application of our method to any wave packet to coherent state transition. Finally, we discuss the relevance of these results to the issues of baryon number violation and multiparticle scattering at high energies.     

A semiclassical approach to inelastic scattering from solid surfaces and to the Debye-Waller factor

A semiclassical formulation of inelastic atom-surface scattering is presented. This formulation is a mixture of classical S-matrix theory and a classical path model. A Debye-Waller factor enters this theory very naturally as the probability of elastic reflection in the presence of inelastic channels. Because of its importance the Debye-Waller factor is discussed in some detail. Finally, assuming a simplified model of the gas-surface system, the whole scattering problem is solved analytically.     

Non-unitarity in quantum affine Toda theory and perturbed conformal field theory

There has been some debate about the validity of quantum affine Toda field theory at imaginary coupling, owing to the non-unitarity of the action, and consequently of its usefulness as a model of perturbed conformal field theory. Drawing on our recent work, we investigate the two simplest affine Toda theories for which this is an issue –a₂⁽¹⁾ and a₂⁽²⁾. By investigating the S-matrices of these theories before RSOS restriction, we show that quantum Toda theory (with or without RSOS restriction) indeed has some fundamental problems, but that these problems are of two different sorts. For a₂⁽¹⁾, the scattering of solitons and breathers is flawed in both classical and quantum theories, and RSOS restriction cannot solve this problem. For a₂⁽²⁾ however, while there are no problems with breather-soliton scattering there are instead difficulties with soliton-excited soliton scattering in the unrestricted theory. After RSOS restriction, the problems with kink-excited kink may be cured or may remain, depending in part on the choice of gradation, as we found earlier [Nucl. Phys. B 489 [FS] (1997) 557]. We comment on the importance of regradations, and also on the survival of R-matrix unitarity and the S-matrix bootstrap in these circumstances.     

Atomic and molecular beam scattering from crystal surfaces in the quantum regime

Atomic beam scattering from surfaces is rapidly evolving as a valuable technique for exploring atom-surface interactions, manifested in both elastic and inelastic processes. We review this field with emphasis on the regime of elastic scattering of low mass particles, where quantum effects are apparent. The discussion focuses on recent developments including both experimental and theoretical methods and results. Information about the potential that can be deduced from selective adsorption observations is described.     

Quantum corrections to ϕ 4 model solutions and applications to Heisenberg chain dynamics

The Heisenberg spin chain is considered in ? ⁴ model approximation. Quantum corrections to classical solutions of the one-dimensional ? ⁴ model within the correspondent physics are evaluated with account of rest d-1 dimensions of a d-dimensional theory. A quantization of the model is considered in terms of spacetime functional integral. The generalized zeta-function formalism is used to renormalize and evaluate the functional integral and quantum corrections to energy in a quasiclassical approximation. The results are applied to appropriate conditions of the spin chain model and its dynamics, for which elementary solutions, energy and the quantum corrections are calculated.     

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.     

Estimates of critical lengths and critical temperatures for classical and quantum lattice systems

Local Ward identities are derived which lead to the mean-field upper bound for the critical temperature for certain multicomponent classical lattice systems (improving by a factor of two an estimate of Brascamp-Lieb). We develop a method for accurately estimating lattice Green's functionsI _d yielding 0.3069<I ₄<0.3111 and the global bounds (d?1/2)^?<I _d <(d?1)^? for alld?4. The estimate forI _d implies the existence of a critical length for classical lattice systems with fixed length spins. Forv-component spins with fixed lengthb on the lattice ? ^d ,v=1, 2, 3, 4, the critical temperature for spontaneous magnetization satisfies $$\frac{{2Jb^2 }}{k}\frac{{d - 1}}{v}< T{}_c \leqslant \frac{{2Jb^2 }}{k}\frac{d}{v} for d \geqslant 4$$ ford4 Using GHS or generalized Griffiths' inequalities, we find that the upper bounds on the critical temperature extend to certain classical and quantum systems with unbounded spins. Absence of symmetry breakdown at high temperature for quantum lattice fields follows from bounding the energy density by a multiple ofkT. Path space techniques for finite degrees of freedom show that the high-temperature limit is classical.     

A path-functional field theory of lattice gauge models and the large-N limit

We transform lattice gauge models to a theory of functional fields defined on a set of closed paths. Some relevant properties of the formalism are discussed in detail, with emphasis on symmetry and topological structure. We then investigate the large-N limit of the U(N) lattice gauge model in arbitrary dimensions using this formalism. Assuming the existence of the limit, we show, to arbitrary order of the strong coupling expansion parameter (g²N)^?, which is kept fixed, that for the leading contribution in the limit: (i) the flow of indices in color space can be represented by planar diagrams; (ii) when the diagrams are immersed in space-time they are random surfaces without handles; (iii) there are interactions of the surfaces which can be depicted as the formation of multisheet bubblesw in the surfaces. This formalism also makes it possible to set up a gauge-invariant mean-field approximation.     

Pseudointegrable systems in classical and quantum mechanics

We study particles moving in planar polygonal enclosures with rational angles, and show by several methods that trajectories in the classical phase space explore two-dimensional invariant surfaces which are generically not tori as in integrable systems but instead have the topology of multiply-handled spheres. The quantum mechanics of one such ‘pseudointegrable system’ is studied in detail by computing energy levels using an exact formalism. This system consists of motion on a unit coordinate torus containing a square reflecting obstacle with side L. We find that neighbouring levels avoid degeneracies as L varies, and that the probability distribution for the spacing S of adjacent levels vanishes linearly as S→0 (‘level repulsion’). The Weyl area rule plus edge and corner corrections gives a very accurate approximation for the mean level density. Oscillatory corrections to the mean level density are given as a sum over closed classical paths; for pseudointegrable systems these closed paths form families covering part of the phase-space invariant surfaces.     

The peculiarities of the low-energy ion scattering by polycrystal targets

In the present work, experimental and computer simulation studies of low-energy (E₀ = 80-500 eV) Cs⁺ ions scattering on Ta, W, Re target surfaces and K⁺ ions scattering on Ti, V, Cr target surfaces have been performed for more accurate definition of mechanism of scattering, with a purpose of evaluation of an opportunity of use of slow ions scattering as a tool of surface layers analysis. The choice of the targets was based on the fact that the ratios of atomic masses of target atoms and ions μ = m₂/m₁ were almost the same for all cases considered and greater than 1 (direct mass ratio) however, the difference of binding energies of target atoms in the cases of Cs⁺ and K⁺ scattering was almost twice as much. It has been noticed that the dependencies of the relative energy retained by scattering ions at the maximum of energy distribution versus the initial energy E_m/E₀ (E₀) have a similar shape in all cases. The relative energy retained by scattering ions increases while the initial energy of incidence ions decreases. The curves are placed above each other relative to the binding energies of target atoms, to show what this says about the influence of binding energy on a process of scattering of low-energy ions. The correlation between value of energy change maintained by an ion for different values of E₀ in the case of scattering by targets with different masses of atoms and its binding energies is experimentally established. The contrary behavior of the E_m/E₀ (E₀) dependencies concerning the target atom binding energy quantity E_b for cases with direct (μ > 1) and inverse (μ < 1) mass ratio of colliding particles is established. The comparison of experimental energy distributions with calculated histograms shows that the binary collision approximation cannot elucidate the abnormally great shift in the maxima of relative energy distributions towards greater energy retained by scattering ions.     

Linear versus nonlinear coupling effects in single- and multiphonon atom-surface scattering

We present a comparative assessment of the features of inelastic atom-surface scattering spectra that are produced by different forms of linear and nonlinear phonon coupling to the projectile atom. Starting from a simple theoretical model of atom-surface scattering and employing recently developed exact numerical and approximate analytical methods we calculate and compare the scattering probabilities ensuing from each form of interaction. This enables us to demonstrate that in the regime of thermal energy atom scattering from surfaces the dominant contributions to the zero-, one-, and multiphonon excitation probabilities arise from linear coupling treated to all orders in the interaction.     

Spin correlations in the two-dimensional spin-5/2 Heisenberg antiferromagnet

We report a neutron scattering study of the instantaneous spin correlations in the two-dimensional spin S =5/2 square-lattice Heisenberg antiferromagnet Rb₂MnF₄. The measured correlation lengths are quantitatively described, with no adjustable parameters, by high-temperature series expansion results and by a theory based on the quantum self-consistent harmonic approximation. Conversely, we find that the data, which cover the range from about 1 to 50 lattice constants, are outside of the regime corresponding to renormalized classical behavior of the quantum non-linear model. In addition, we observe a crossover from Heisenberg to Ising critical behavior near the Néel temperature; this crossover is well described by a mean-field model with no adjustable parameters. Received: 3 March 1998 / Received in final form: 4 May 1998 / Accepted: 19 May 1998     

“Soft” modes of the excitation spectrum constructed on perturbations of the Abrikosov lattice with a single flux quantum in the unit cell

We have analyzed the spectrum of gapless excitations emerging upon the perturbation of the Abrikosov lattice with a single flux quantum in the unit cell. Superconductors with Ginzburg–Landau parameter κ close to unity are of special interest. We have determined the spectrum of gapless excitations close to zeroth shear modes for an arbitrary angle ? between the unit cell vectors. Analysis of the excitation spectra of triangular and square lattices with a single flux quantum in the unit cell has shown that solutions with a number of flux quanta greater than one exist at least in the range of parameters κ close to unity (κ > 1) and give smaller values of the free energy as compared to its values for a triangular lattice with a single flux quantum. For small values of momentum k (in the k ² approximation), the excitation spectrum of the “transverse” mode in the triangular lattice is independent of the direction of the momentum lying in the plane perpendicular to the magnetic field. For the square lattice (? = π/2), the transverse mode is anisotropic in the k ² approximation also.