Inelastic semiclassical Coulomb scattering

We present a semiclassical S-matrix study of inelastic collinear electron-hydrogen scattering. A simple way to extract all necessary information from the deflection function alone without having to compute the stability matrix is described. This includes the determination of the relevant Maslov indices. Results of singlet and triplet cross sections for excitation and ionization are reported. The different levels of approximation -- classical, semiclassical, and uniform semiclassical -- are compared among each other and to the full quantum result.Comment: 9 figure

Threshold detachment of negative ions by electron impact

The description of threshold fragmentation under long range repulsive forces is presented. The dominant energy dependence near threshold is isolated by decomposing the cross section into a product of a back ground part and a barrier penetration probability resulting from the repulsive Coulomb interaction. This tunneling probability contains the dominant energy variation and it can be calculated analytically based on the same principles as Wannier's description for threshold ionization under attractive forces. Good agreement is found with the available experimental cross sections on detachment by electron impact from $D^{-}$, $O^{-}$ and $B^{-}$.Comment: 4 pages, 4 figures (EPS), to appear in Phys.Rev.Lett, Feb. 22nd, 199

Ionization of clusters in strong X-ray laser pulses

The effect of intense X-ray laser interaction on argon clusters is studied theoretically with a mixed quantum/classical approach. In comparison to a single atom we find that ionization of the cluster is suppressed, which is in striking contrast to the observed behavior of rare-gas clusters in intense optical laser pulses. We have identified two effects responsible for this phenomenon: A high space charge of the cluster in combination with a small quiver amplitude and delocalization of electrons in the cluster. We elucidate their impact for different field strengths and cluster sizes.Comment: 4 pages, 4 figure

Kinetic modelling and molecular dynamics simulation of ultracold neutral plasmas including ionic correlations

A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the reliability of the approximations inherent in the kinetic model, we have developed a hybrid molecular dynamics method. Comparison of the results reveals that the kinetic model describes the atomic and ionic observables of the ultracold plasma surprisingly well, confirming our earlier findings concerning the role of ion-ion correlations [Phys. Rev. A {\bf 68}, 010703]. In addition, the molecular dynamics approach allows one to study the relaxation of the ionic plasma component towards thermodynamical equilibrium

Dynamical stabilization of classical multi electron targets against autoionization

We demonstrate that a recently published quasiclassical M\oller type approach [Geyer and Rost 2002, J. Phys. B 35 1479] can be used to overcome the problem of autoionization, which arises in classical trajectory calculations for many electron targets. In this method the target is stabilized dynamically by a backward--forward propagation scheme. We illustrate this refocusing and present total cross sections for single and double ionization of helium by electron impact.Comment: LaTeX, 6 pages, 2 figures; submitted to J. Phys.

FunFam protein families improve residue level molecular function prediction

BACKGROUND: The CATH database provides a hierarchical classification of protein domain structures including a sub-classification of superfamilies into functional families (FunFams). We analyzed the similarity of binding site annotations in these FunFams and incorporated FunFams into the prediction of protein binding residues. RESULTS: FunFam members agreed, on average, in 36.9 ± 0.6% of their binding residue annotations. This constituted a 6.7-fold increase over randomly grouped proteins and a 1.2-fold increase (1.1-fold on the same dataset) over proteins with the same enzymatic function (identical Enzyme Commission, EC, number). Mapping de novo binding residue prediction methods (BindPredict-CCS, BindPredict-CC) onto FunFam resulted in consensus predictions for those residues that were aligned and predicted alike (binding/non-binding) within a FunFam. This simple consensus increased the F1-score (for binding) 1.5-fold over the original prediction method. Variation of the threshold for how many proteins in the consensus prediction had to agree provided a convenient control of accuracy/precision and coverage/recall, e.g. reaching a precision as high as 60.8 ± 0.4% for a stringent threshold. CONCLUSIONS: The FunFams outperformed even the carefully curated EC numbers in terms of agreement of binding site residues. Additionally, we assume that our proof-of-principle through the prediction of protein binding residues will be relevant for many other solutions profiting from FunFams to infer functional information at the residue level

Crossover to the KPZ equation

We characterize the crossover regime to the KPZ equation for a class of one-dimensional weakly asymmetric exclusion processes. The crossover depends on the strength asymmetry $an^{2-\gamma}$ ($a,\gamma>0$) and it occurs at $\gamma=1/2$. We show that the density field is a solution of an Ornstein-Uhlenbeck equation if $\gamma\in(1/2,1]$, while for $\gamma=1/2$ it is an energy solution of the KPZ equation. The corresponding crossover for the current of particles is readily obtained.Comment: Published by Annales Henri Poincare Volume 13, Number 4 (2012), 813-82

Motion of Rydberg atoms induced by resonant dipole-dipole interactions

We show that nuclear motion of Rydberg atoms can be induced by resonant dipole-dipole interactions that trigger the energy transfer between two energetically close Rydberg states. How and if the atoms move depends on their initial arrangement as well as on the initial electronic excitation. Using a mixed quantum/classical propagation scheme we obtain the trajectories and kinetic energies of atoms, initially arranged in a regular chain and prepared in excitonic eigenstates. The influence of off-diagonal disorder on the motion of the atoms is examined and it is shown that irregularity in the arrangement of the atoms can lead to an acceleration of the nuclear dynamics

A quasi classical approach to electron impact ionization

A quasi classical approximation to quantum mechanical scattering in the Moeller formalism is developed. While keeping the numerical advantage of a standard Classical--Trajectory--Monte--Carlo calculation, our approach is no longer restricted to use stationary initial distributions. This allows one to improve the results by using better suited initial phase space distributions than the microcanonical one and to gain insight into the collision mechanism by studying the influence of different initial distributions on the cross section. A comprehensive account of results for single, double and triple differential cross sections for atomic hydrogen will be given, in comparison with experiment and other theories.Comment: 21 pages, 10 figures, submitted to J Phys

The reaction γp→π∘γ′p\gamma p \to \pi^\circ \gamma^\prime p and the magnetic dipole moment of the Δ+(1232)\Delta^+(1232) resonance

The reaction $\gamma p \to \pi^\circ \gamma^\prime p$ has been measured with the TAPS calorimeter at the Mainz Microtron accelerator facility MAMI for energies between $\sqrt{s}$ = 1221--1331 MeV. Cross sections differential in angle and energy have been determined for all particles in the final state in three bins of the excitation energy. This reaction channel provides access to the magnetic dipole moment of the $\Delta^{+}(1232)$ resonance and, for the first time, a value of $\mu_{\Delta^+} = (2.7_{-1.3}^{+1.0}(stat.) \pm 1.5 (syst.) \pm 3(theo.)) \mu_N$ has been extracted