Car-Parrinello Molecular Dynamics on excited state surfaces

This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the electronic excitation energy of the system, we derive coupled equations of motion for the RPA amplitudes, the single particle orbitals, and the nuclear coordinates. These equations scale linearly with basis size and can be implemented with only a single holonomic constraint. Test calculations on a model two level system give exact agreement with analytical results. Furthermore, we examined the computational efficiency of the method by modeling the excited state dynamics of a one-dimensional polyene lattice. Our results indicate that the present method offers a considerable decrease in computational effort over a straight-forward configuration interaction (singles) plus gradient calculation performed at each nuclear configuration

Presynaptic facilitation at the crayfish neuromuscular junction: Role of calcium-activated potassium conductance

Membrane potential was recorded intracellularly near presynaptic terminals of the excitor axon of the crayfish opener neuromuscular junction (NMJ), while transmitter release was recorded postsynaptically. This study focused on the effects of a presynaptic calcium-activated potassium conductance, gK(Ca), on the transmitter release evoked by single and paired depolarizing current pulses. Blocking gK(Ca) by adding tetraethylammonium ion (TEA; 5-20 mM) to a solution containing tetrodotoxin and aminopyridines caused the relation between presynaptic potential and transmitter release to steepen and shift to less depolarized potentials. When two depolarizing current pulses were applied at 20-ms intervals with gK(Ca) not blocked, the presynaptic voltage change to the second (test) pulse was inversely related to the amplitude of the first (conditioning) pulse. This effect of the conditioning prepulse on the response to the test pulse was eliminated by 20 mM TEA and by solutions containing 0 mM Ca2+/1 mM EGTA, suggesting that the reduction in the amplitude of the test pulse was due to activation of gK(Ca) by calcium remaining from the conditioning pulse. In the absence of TEA, facilitation of transmitter release evoked by a test pulse increased as the conditioning pulse grew from -40 to -20 mV, but then decreased with further increase in the conditioning depolarization. A similar nonmonotonic relationship between facilitation and the amplitude of the conditioning depolarization was reported in previous studies using extracellular recording, and interpreted as supporting an additional voltagedependent step in the activation of transmitter release. We suggest that this result was due instead to activation of a gK(Ca) by the conditioning depolarization, since facilitation of transmitter release increased monotonically with the amplitude of the conditioning depolarization, and the early time course of the decay of facilitation was prolonged when gK(Ca) was blocked. The different time courses for decay of the presynaptic potential (20 ms) and facilitation (> 50 ms) suggest either that residual free calcium does not account for facilitation at the crayfish NMJ or that the transmitter release mechanism has a markedly higher affinity or stoichiometry for internal free calcium than does g K(Ca). Finally, our data suggest that the calcium channels responsible for transmitter release at the crayfish NMJ are not of the L, N, or T type.This work was partially supported by NIAAA grant AA0776 to G. D. Bittner.Neuroscienc

Extremal transmission through a microwave photonic crystal and the observation of edge states in a rectangular Dirac billiard

This article presents experimental results on properties of waves propagating in an unbounded and a bounded photonic crystal consisting of metallic cylinders which are arranged in a triangular lattice. First, we present transmission measurements of plane waves traversing a photonic crystal. The experiments are performed in the vicinity of a Dirac point, i.e., an isolated conical singularity of the photonic band structure. There, the transmission shows a pseudodiffusive 1/L dependence, with $L$ being the thickness of the crystal, a phenomenon also observed in graphene. Second, eigenmode intensity distributions measured in a microwave analog of a relativistic Dirac billiard, a rectangular microwave billiard that contains a photonic crystal, are discussed. Close to the Dirac point states have been detected which are localized at the straight edge of the photonic crystal corresponding to a zigzag edge in graphene

The Missing Link: Democratic Citizenship in Service Learning A Case Study of Undergraduate Course Offerings at a Large Urban University

The purpose of this study was to explore a discrete set of service-learning courses to determine. (1) were they of the type conducive to fostering democratic citizens. and (2) did the coordinating center that supported service-learning advocate it for democratic Citizenship. Sixteen university instructors and two administrative staff members from a coordinating center were interviewed, and documents describing the courses and coordinating center were reviewed. Drawing from the literature. a list of ten criteria for democratic citizenship was assembled, and two sets of questions-one for the instructors and another for the administrative staff-were devised to prompt the response of the participants. It was determined that: (1) the coordinating center exhibited nearly twice as many characteristics of democratic citizenship as did the instructors\u27 courses; (2) the coordinating center and the instructors had considerable room for improvement if democratic citizenship was a motivation and a goal for the students; (3) curricular interests were the primary reason for engaging in service learning; and (4) more support needs to be provided by the coordinating center if instructors are to gain confidence, and effectively develop service 1eaming for democratic citizenship

Application of a trace formula to the spectra of flat three-dimensional dielectric resonators

The length spectra of flat three-dimensional dielectric resonators of circular shape were determined from a microwave experiment. They were compared to a semiclassical trace formula obtained within a two-dimensional model based on the effective index of refraction approximation and a good agreement was found. It was necessary to take into account the dispersion of the effective index of refraction for the two-dimensional approximation. Furthermore, small deviations between the experimental length spectrum and the trace formula prediction were attributed to the systematic error of the effective index of refraction approximation. In summary, the methods developed in this article enable the application of the trace formula for two-dimensional dielectric resonators also to realistic, flat three-dimensional dielectric microcavities and -lasers, allowing for the interpretation of their spectra in terms of classical periodic orbits.Comment: 13 pages, 12 figures, 1 tabl

Experimental Observation of Localized Modes in a Dielectric Square Resonator

We investigated the frequency spectra and field distributions of a dielectric square resonator in a microwave experiment. Since such systems cannot be treated analytically, the experimental studies of their properties are indispensable. The momentum representation of the measured field distributions shows that all resonant modes are localized on specific classical tori of the square billiard. Based on these observations a semiclassical model was developed. It shows excellent agreement with all but a single class of measured field distributions that will be treated separately.Comment: 6 pages, 5 figures, 1 tabl