Coulombic Energy Transfer and Triple Ionization in Clusters

Using neon and its dimer as a specific example, it is shown that excited Auger decay channels that are electronically stable in the isolated monomer can relax in a cluster by electron emission. The decay mechanism, leading to the formation of a tricationic cluster, is based on an efficient energy-transfer process from the excited, dicationic monomer to a neighbor. The decay is ultrafast and expected to be relevant to numerous physical phenomena involving core holes in clusters and other forms of spatially extended atomic and molecular matter.Comment: 5 pages, 1 figure, to be published in PR

Ab initio Green's function formalism for band structures

Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diagrammatic construction scheme for the self-energy which is formulated for crystal orbitals (CO-ADC). In this approach, the poles of the Green's function are determined by solving a suitable Hermitian eigenvalue problem. The method is not only applicable to the outer valence and conduction bands, it is also stable for inner valence bands where strong electron correlations are effective. The key to the proposed scheme is to evaluate the self-energy in terms of Wannier orbitals before transforming it to a crystal momentum representation. Exploiting the fact that electron correlations are mainly local, one can truncate the lattice summations by an appropriate configuration selection scheme. This yields a flat configuration space; i.e., its size scales only linearly with the number of atoms per unit cell for large systems and, under certain conditions, the computational effort to determine band structures also scales linearly. As a first application of the new formalism, a lithium fluoride crystal has been chosen. A minimal basis set description is studied, and a satisfactory agreement with previous theoretical and experimental results for the fundamental band gap and the width of the F 2p valence band complex is obtained.Comment: 20 pages, 3 figures, 1 table, RevTeX4, new section on lithium fluorid

An Event Structure Model for Probabilistic Concurrent Kleene Algebra

We give a new true-concurrent model for probabilistic concurrent Kleene algebra. The model is based on probabilistic event structures, which combines ideas from Katoen's work on probabilistic concurrency and Varacca's probabilistic prime event structures. The event structures are compared with a true-concurrent version of Segala's probabilistic simulation. Finally, the algebraic properties of the model are summarised to the extent that they can be used to derive techniques such as probabilistic rely/guarantee inference rules.Comment: Submitted and accepted for LPAR19 (2013

Competition between decay and dissociation of core-excited OCS studied by X-ray scattering

We show the first evidence of dissociation during resonant inelastic soft X-ray scattering. Carbon and oxygen K-shell and sulfur L-shell resonant and non-resonant X-ray emission spectra were measured using monochromatic synchrotron radiation for excitation and ionization. After sulfur, L2,3 -> {\pi}*, {\sigma}* excitation, atomic lines are observed in the emission spectra as a consequence of competition between de-excitation and dissociation. In contrast the carbon and oxygen spectra show weaker line shape variations and no atomic lines. The spectra are compared to results from ab initio calculations and the discussion of the dissociation paths is based on calculated potential energy surfaces and atomic transition energies.Comment: 12 pages, 6 pictures, 2 tables, http://link.aps.org/doi/10.1103/PhysRevA.59.428

Soft lubrication: the elastohydrodynamics of non-conforming and conforming contacts

We study the lubrication of fluid-immersed soft interfaces and show that elastic deformation couples tangential and normal forces and thus generates lift. We consider materials that deform easily, due to either geometry (e.g. a shell) or constitutive properties (e.g. a gel or a rubber), so that the effects of pressure and temperature on the fluid properties may be neglected. Four different system geometries are considered: a rigid cylinder moving parallel to a soft layer coating a rigid substrate; a soft cylinder moving parallel to a rigid substrate; a cylindrical shell moving parallel to a rigid substrate; and finally a cylindrical conforming journal bearing coated with a thin soft layer. In addition, for the particular case of a soft layer coating a rigid substrate we consider both elastic and poroelastic material responses. For all these cases we find the same generic behavior: there is an optimal combination of geometric and material parameters that maximizes the dimensionless normal force as a function of the softness parameter = hydrodynamic pressure/elastic stiffness = surface deflection/gap thickness which characterizes the fluid-induced deformation of the interface. The corresponding cases for a spherical slider are treated using scaling concepts.Comment: 61 pages, 20 figures, 2 tables, submitted to Physics of Fluid

Vibronic coupling and core-hole localization in K-shell excitations of ethylene

A new high-resolution measurement of the C 1s near-edge photoabsorption spectrum of the ethylene molecule is reported. An analysis of the vibrational structure in the C 1s-π* band indicates strong excitation of non-totally-symmetry modes and the importance of vibronic coupling. The latter phenomenon provides a mechanism for core-hole localization in the final state