732 research outputs found
Density functional theory for molecular multiphoton ionization in the perturbative regime
A general implementation of the lowest nonvanishing order perturbation theory for the calculation of molecular multiphoton ionization cross sections is proposed in the framework of density functional theory. Bound and scattering wave functions are expanded in a multicentric basis set and advantage is taken of the full molecular point group symmetry, thus enabling the application of the formalism to medium-size molecules. Multiphoton ionization cross sections and angular asymmetry parameters have been calculated for the two- and four-photon ionization of the H2+ molecule, for linear and circular light polarizations. Both fixed and random orientations of the target molecule have been considered. To demonstrate the efficiency of the proposed methodology, the two-photon cross section and angular asymmetry parameters for the HOMO and HOMO-1 orbital ionization of benzene are also presented
Why 'scaffolding' is the wrong metaphor : the cognitive usefulness of mathematical representations.
The metaphor of scaffolding has become current in discussions of the cognitive help we get from artefacts, environmental affordances and each other. Consideration of mathematical tools and representations indicates that in these cases at least (and plausibly for others), scaffolding is the wrong picture, because scaffolding in good order is immobile, temporary and crude. Mathematical representations can be manipulated, are not temporary structures to aid development, and are refined. Reflection on examples from elementary algebra indicates that Menary is on the right track with his ‘enculturation’ view of mathematical cognition. Moreover, these examples allow us to elaborate his remarks on the uniqueness of mathematical representations and their role in the emergence of new thoughts.Peer reviewe
Three-Qubit Gate Realization Using Single Quantum Particle
Using virtual spin formalism it is shown that a quantum particle with eight
energy levels can store three qubits. The formalism allows to realize a
universal set of quantum gates. Feasible formalism implementation is suggested
which uses nuclear spin-7/2 as a storage medium and radio frequency pulses as
the gates. One pulse realization of all universal gates has been found,
including three-qubit Toffoli gate.Comment: LaTeX, 6 pages, no figures; Submitted to "Pis'ma v Zh. Eksp. Teor.
Fiz.
Quantum lattice gases and their invariants
The one particle sector of the simplest one dimensional quantum lattice gas
automaton has been observed to simulate both the (relativistic) Dirac and
(nonrelativistic) Schroedinger equations, in different continuum limits. By
analyzing the discrete analogues of plane waves in this sector we find
conserved quantities corresponding to energy and momentum. We show that the
Klein paradox obtains so that in some regimes the model must be considered to
be relativistic and the negative energy modes interpreted as positive energy
modes of antiparticles. With a formally similar approach--the Bethe ansatz--we
find the evolution eigenfunctions in the two particle sector of the quantum
lattice gas automaton and conclude by discussing consequences of these
calculations and their extension to more particles, additional velocities, and
higher dimensions.Comment: 19 pages, plain TeX, 11 PostScript figures included with epsf.tex
(ignore the under/overfull \vbox error messages
First-principles investigation of Nox and Sox adsorption on anatase-supported BaO and Pt overlayers
Cataloged from PDF version of article.We present a density functional theory investigation of the adsorption properties of NO and NO2 as well as SO2 and SO3 on BaO and Pt overlayers on anatase TiO2(001) surface. Mono layers, bilayers, and trilayers of BaO grow without strain-induced large scale reconstructions. While the bilayer and trilayer preserve, to a large extent, the NO2 adsorption characteristics of the clean BaO(100) surface, the effect of the support is evident in SO2 and SO3 adsorption energies, which are somewhat reduced with respect to the clean BaO(100) surface. When a Pt(100) layer is added on the TiO2 surface, four stable adsorption geometries are identified in the case of NO while NO2 is found to adsorb in only two configurations
Collaborative Computation in Self-Organizing Particle Systems
Many forms of programmable matter have been proposed for various tasks. We
use an abstract model of self-organizing particle systems for programmable
matter which could be used for a variety of applications, including smart paint
and coating materials for engineering or programmable cells for medical uses.
Previous research using this model has focused on shape formation and other
spatial configuration problems (e.g., coating and compression). In this work we
study foundational computational tasks that exceed the capabilities of the
individual constant size memory of a particle, such as implementing a counter
and matrix-vector multiplication. These tasks represent new ways to use these
self-organizing systems, which, in conjunction with previous shape and
configuration work, make the systems useful for a wider variety of tasks. They
can also leverage the distributed and dynamic nature of the self-organizing
system to be more efficient and adaptable than on traditional linear computing
hardware. Finally, we demonstrate applications of similar types of computations
with self-organizing systems to image processing, with implementations of image
color transformation and edge detection algorithms
Modelling of the temporal and spatial evolutions of weakly nonlinear random directional waves with the modified nonlinear Schrödinger equations
Simple Realization Of The Fredkin Gate Using A Series Of Two-body Operators
The Fredkin three-bit gate is universal for computational logic, and is
reversible. Classically, it is impossible to do universal computation using
reversible two-bit gates only. Here we construct the Fredkin gate using a
combination of six two-body reversible (quantum) operators.Comment: Revtex 3.0, 7 pages, 3 figures appended at the end, please refer to
the comment lines at the beginning of the manuscript for reasons of
replacemen
Density Functional Theory for the Photoionization Dynamics of Uracil
Photoionization dynamics of the RNA base Uracil is studied in the framework
of Density Functional Theory (DFT). The photoionization calculations take
advantage of a newly developed parallel version of a multicentric approach to
the calculation of the electronic continuum spectrum which uses a set of
B-spline radial basis functions and a Kohn-Sham density functional hamiltonian.
Both valence and core ionizations are considered. Scattering resonances in
selected single-particle ionization channels are classified by the symmetry of
the resonant state and the peak energy position in the photoelectron kinetic
energy scale; the present results highlight once more the site specificity of
core ionization processes. We further suggest that the resonant structures
previously characterized in low-energy electron collision experiments are
partly shifted below threshold by the photoionization processes. A critical
evaluation of the theoretical results providing a guide for future experimental
work on similar biosystems
- …