Spectrum of surface-mode contributions to the excitation probability for electron beam interacting with sharp-edged dielectric wedges

The interaction of a nonrelativistic charged particle beam, travelling parallel to the surface of a sharp-edged dielectric wedge is analyzed. The general expressions for excitation probability are obtained for a beam moving along the direction of a symmetry axis, either outside or inside the dielectric wedge. The dielectric function of the medium is assumed to be isotropic, and numerical results are given for the materials of experimental interest.Comment: LaTeX 2.09, 15 pages, 10 figure

An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints

In this work, we introduce an algorithm to compute the derivatives of physical observables along the constrained subspace when flexible constraints are imposed on the system (i.e., constraints in which the hard coordinates are fixed to configuration-dependent values). The presented scheme is exact, it does not contain any tunable parameter, and it only requires the calculation and inversion of a sub-block of the Hessian matrix of second derivatives of the function through which the constraints are defined. We also present a practical application to the case in which the sought observables are the Euclidean coordinates of complex molecular systems, and the function whose minimization defines the constraints is the potential energy. Finally, and in order to validate the method, which, as far as we are aware, is the first of its kind in the literature, we compare it to the natural and straightforward finite-differences approach in three molecules of biological relevance: methanol, N-methyl-acetamide and a tri-glycine peptideComment: 13 pages, 8 figures, published versio

Electron-phonon relaxation and excited electron distribution in gallium nitride

We develop a theory of energy relaxation in semiconductors and insulators highly excited by the long-acting external irradiation. We derive the equation for the non-equilibrium distribution function of excited electrons. The solution for this function breaks up into the sum of two contributions. The low-energy contribution is concentrated in a narrow range near the bottom of the conduction band. It has the typical form of a Fermi distribution with an effective temperature and chemical potential. The effective temperature and chemical potential in this low-energy term are determined by the intensity of carriers' generation, the speed of electron-phonon relaxation, rates of inter-band recombination and electron capture on the defects. In addition, there is a substantial high-energy correction. This high-energy 'tail' covers largely the conduction band. The shape of the high-energy 'tail' strongly depends on the rate of electron-phonon relaxation but does not depend on the rates of recombination and trapping. We apply the theory to the calculation of a non-equilibrium distribution of electrons in irradiated GaN. Probabilities of optical excitations from the valence to conduction band and electron-phonon coupling probabilities in GaN were calculated by the density functional perturbation theory. Our calculation of both parts of distribution function in gallium nitride shows that when the speed of electron-phonon scattering is comparable with the rate of recombination and trapping then the contribution of the non-Fermi 'tail' is comparable with that of the low-energy Fermi-like component. So the high-energy contribution can affect essentially the charge transport in the irradiated and highly doped semiconductors.Comment: 15 pages, 6 figure

Nonlinear energy-loss straggling of protons and antiprotons in an electron gas

The electronic energy-loss straggling of protons and antiprotons moving at arbitrary nonrelativistic velocities in a homogeneous electron gas are evaluated within a quadratic response theory and the random-phase approximation (RPA). These results show that at low and intermediate velocities quadratic corrections reduce significantly the energy-loss straggling of antiprotons, these corrections being, at low-velocities, more important than in the evaluation of the stopping power.Comment: 4 pages, 3 figures, to appear in Phys. Rev.

Time-Dependent Density-Functional Theory for the Stopping Power of an Interacting Electron Gas for Slow Ions

Based on the time-dependent density-functional theory, we have derived a rigorous formula for the stopping power of an {\it interacting} electron gas for ions in the limit of low projectile velocities. If dynamical correlation between electrons is not taken into account, this formula recovers the corresponding stopping power of {\it noninteracting} electrons in an effective Kohn-Sham potential. The correlation effect, specifically the excitonic one in electron-hole pair excitations, however, is found to considerably enhance the stopping power for intermediately charged ions, bringing our theory into good agreement with experiment.Comment: 4 pages, 1 figure, Accepted to Phys. Rev. B (Rapid Communication

Inelastic decay rate of quasiparticles in a two-dimensional spin-orbit coupled electron system

We present a study of the inelastic decay rate of quasiparticles in a two-dimensional electron gas with spin-orbit interaction. The study is done within the G0W0 approximation. The spin-orbit interaction is taken in the most general form that includes both Rashba and Dresselhaus contributions linear in magnitude of the electron 2D momentum. Spin-orbit interaction effect on the inelastic decay rate is examined at different parameters characterizing the interaction strength in the electron gas.Comment: 5 pages, 4 figure

Quadratic electronic response of a two-dimensional electron gas

The electronic response of a two-dimensional (2D) electron system represents a key quantity in discussing one-electron properties of electrons in semiconductor heterojunctions, on the surface of liquid helium and in copper-oxide planes of high-temperature superconductors. We here report an evaluation of the wave-vector and frequency dependent dynamical quadratic density-response function of a 2D electron gas (2DEG), within a self-consistent field approximation. We use this result to find the $Z_1^3$ correction to the stopping power of a 2DEG for charged particles moving at a fixed distance from the plane of the 2D sheet, $Z_1$ being the projectile charge. We reproduce, in the high-density limit, previous full nonlinear calculations of the stopping power of a 2DEG for slow antiprotons, and we go further to calculate the $Z_1^3$ correction to the stopping power of a 2DEG for a wide range of projectile velocities. Our results indicate that linear response calculations are, for all projectile velocities, less reliable in two dimensions than in three dimensions.Comment: 17 pages, 5 figures, to appear in Phys. Rev.

Surface plasmons in metallic structures

Since the concept of a surface collective excitation was first introduced by Ritchie, surface plasmons have played a significant role in a variety of areas of fundamental and applied research, from surface dynamics to surface-plasmon microscopy, surface-plasmon resonance technology, and a wide range of photonic applications. Here we review the basic concepts underlying the existence of surface plasmons in metallic structures, and introduce a new low-energy surface collective excitation that has been recently predicted to exist.Comment: 14 pages, 14 figures, to appear in J. Opt. A: Pure Appl. Op

Many-body approach to the nonlinear interaction of charged particles with an interacting free electron gas

We report various many-body theoretical approaches to the nonlinear decay rate and energy loss of charged particles moving in an interacting free electron gas. These include perturbative formulations of the scattering matrix, the self-energy, and the induced electron density. Explicit expressions for these quantities are obtained, with inclusion of exchange and correlation effects.Comment: 11 pages, 5 figures. To appear in Journal of Physics

Ehrenfest dynamics is purity non-preserving: a necessary ingredient for decoherence

We discuss the evolution of purity in mixed quantum/classical approaches to electronic nonadiabatic dynamics in the context of the Ehrenfest model. As it is impossible to exactly determine initial conditions for a realistic system, we choose to work in the statistical Ehrenfest formalism that we introduced in Ref. 1. From it, we develop a new framework to determine exactly the change in the purity of the quantum subsystem along the evolution of a statistical Ehrenfest system. In a simple case, we verify how and to which extent Ehrenfest statistical dynamics makes a system with more than one classical trajectory and an initial quantum pure state become a quantum mixed one. We prove this numerically showing how the evolution of purity depends on time, on the dimension of the quantum state space $D$, and on the number of classical trajectories $N$ of the initial distribution. The results in this work open new perspectives for studying decoherence with Ehrenfest dynamics.Comment: Revtex 4-1, 14 pages, 2 figures. Final published versio