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

Influence of Visual Feedback On Dynamic Balance Control in Chronic Stroke Survivors

Chronic stroke survivors have an increased incidence of falls during walking, suggesting changes in dynamic balance control post-stroke. Despite this increased incidence of falls during walking, balance control is often studied only in standing. The purpose of this study was to quantify deficits in dynamic balance control during walking, and to evaluate the influence of visual feedback on this control in stroke survivors. Ten individuals with chronic stroke, and ten neurologically intact individuals participated in this study. Walking performance was assessed while participants walked on an instrumented split-belt treadmill with different types of visual feedback. Dynamic balance control was quantified using both the extent of center of mass (COM) movement in the frontal plane over a gait cycle (COM sway), and base of support (step width). Stroke survivors walked with larger COM sway and wider step widths compared to controls. Despite these baseline differences, both groups walked with a similar ratio of step width to COM sway (SW/COM). Providing a stationary target with a laser reference of body movement reduced COM sway only in the stroke group, indicating that visual feedback of sway alters dynamic balance control post-stroke. These results demonstrate that stroke survivors attempt to maintain a similar ratio of step width to COM movement, and visual cues can be used to help control COM movement during walking post-stroke

Soft swimming: Exploiting deformable interfaces for low-Reynolds number locomotion

Reciprocal movement cannot be used for locomotion at low-Reynolds number in an infinite fluid or near a rigid surface. Here we show that this limitation is relaxed for a body performing reciprocal motions near a deformable interface. Using physical arguments and scaling relationships, we show that the nonlinearities arising from reciprocal flow-induced interfacial deformation rectify the periodic motion of the swimmer, leading to locomotion. Such a strategy can be used to move toward, away from, and parallel to any deformable interface as long as the length scales involved are smaller than intrinsic scales, which we identify. A macro-scale experiment of flapping motion near a free surface illustrates this new result

Quantum Dots in Strong Magnetic Fields: Stability Criteria for the Maximum Density Droplet

In this article we discuss the ground state of a parabolically confined quantum dots in the limit of very strong magnetic fields where the electron system is completely spin-polarized and all electrons are in the lowest Landau level. Without electron-electron interactions the ground state is a single Slater determinant corresponding to a droplet centered on the minimum of the confinement potential and occupying the minimum area allowed by the Pauli exclusion principle. Electron-electron interactions favor droplets of larger area. We derive exact criteria for the stability of the maximum density droplet against edge excitations and against the introduction of holes in the interior of the droplet. The possibility of obtaining exact results in the strong magnetic field is related to important simplifications associated with broken time-reversal symmetry in a strong magnetic field.Comment: 17 pages, 5 figures (not included), RevTeX 3.0. (UCF-CM-93-002

Spectral analysis of 636 white dwarf - M star binaries from the Sloan Digital Sky Survey

We present a catalog of 857 white dwarf (WD)-M binaries from the sixth data release (DR6) of the Sloan Digital Sky Survey (SDSS), most of which were previously identified. For 636 of them, we complete a spectral analysis and derive the basic parameters of their stellar constituents and their distances from Earth. We attempt to measure fundamental parameters of these systems by completing spectral analyses. We use a Chi^2 minimization technique to decompose each combined spectrum and derive independent parameter estimates for its components. Forty-one of the stellar duets in our spectroscopic sample are optically resolved in their respective SDSS images. For these systems, we also derive a minimum true spatial separation and a lower limit to their orbital periods, typically which are some 10^4 yr. Spectra of 167 stellar duets show significant hydrogen emission and in most cases no additional He i or He ii features. We also find that 20 of the 636 WDs are fitted to be DOs, with 16 measured to have T_eff around 40,000 K. Furthermore, we identify 70 very low-mass objects, which are secondaries of masses smaller than about 0.1 solar masses, to be candidate substellar companions. Although various selection effects may play a role, the fraction 6.4 % of WD-M star binaries with orbital separations of around 500 AU is a criterion for evolutionary models of stellar binary systems. Active M dwarfs are likely present in 155 Balmer-emitting systems, corresponding to a fraction of 24.4 %. The excess of cool DOs is most likely due to additional WDs in the DB-DO T_eff range, for which no detailed fitting was completed. The trend of the M stars being closer to Earth than the WD component is probably due to an underestimation of the theoretical M star radii.Comment: accepted by A&A October 3, 2008, 15 pages, 16 figures, 3 tables; v2, minor grammatical changes, essential changes in Sect. 5.

Formation of Short-Period Binary Pulsars in Globular Clusters

We present a new dynamical scenario for the formation of short-period binary millisecond pulsars in globular clusters. Our work is motivated by the recent observations of 20 radio pulsars in 47 Tuc. In a dense cluster such as 47 Tuc, most neutron stars acquire binary companions through exchange interactions with primordial binaries. The resulting systems have semimajor axes in the range \~0.1-1 AU and neutron star companion masses ~1-3 Msun. For many of these systems we find that, when the companion evolves off the main sequence and fills its Roche lobe, the subsequent mass transfer is dynamically unstable. This leads to a common envelope phase and the formation of short-period neutron star - white dwarf binaries. For a significant fraction of these binaries, the decay of the orbit due to gravitational radiation will be followed by a period of stable mass transfer driven by a combination of gravitational radiation and tidal heating of the companion. The properties of the resulting short-period binaries match well those of observed binary pulsars in 47 Tuc.Comment: To appear in ApJ Letters, slightly abbreviated version with only minor change

Dynamics of swimming bacteria at complex interfaces

Flagellated bacteria exploiting helical propulsion are known to swim along circular trajectories near surfaces. Fluid dynamics predicts this circular motion to be clockwise (CW) above a rigid surface (when viewed from inside the fluid) and counter-clockwise (CCW) below a free surface. Recent experimental investigations showed that complex physicochemical processes at the nearby surface could lead to a change in the direction of rotation, both at solid surfaces absorbing slip-inducing polymers and interfaces covered with surfactants. Motivated by these results, we use a far-field hydrodynamic model to predict the kinematics of swimming near three types of interfaces: clean fluid-fluid interface, slipping rigid wall, and a fluid interface covered by incompressible surfactants. Representing the helical swimmer by a superposition of hydrodynamic singularities, we first show that in all cases the surfaces reorient the swimmer parallel to the surface and attract it, both of which are a consequence of the Stokes dipole component of the swimmer flow field. We then show that circular motion is induced by a higher-order singularity, namely a rotlet dipole, and that its rotation direction (CW vs. CCW) is strongly affected by the boundary conditions at the interface and the bacteria shape. Our results suggest thus that the hydrodynamics of complex interfaces provide a mechanism to selectively stir bacteria

Wild ruminants as reservoirs of domestic livestock gastrointestinal T nematodes

Gastrointestinal nematode (GIN) infections in cattle cause appetite suppression which leads to poor feed conversion, reduced weight gain and reduced milk production. Overuse and exclusive reliance on anthelmintic drugs has resulted in widespread resistance in many parasitic nematode species infecting livestock making control increasingly difficult. Wild ruminants are competent hosts of a number of nematode species that typically infect and are best adapted for cattle, sheep, and goats. Thus, the potential exists for wild ruminants to act as reservoirs in the translocation of domestic GIN, including those carrying anthelmintic resistance mutations as well as susceptible genotypes. The potential for parasite exchange is heightened by interfaces or ecotones between managed and wild rangelands, and by perturbations linked to climate warming that can increasingly alter the distributions of wild ungulates and their interactions with domestic and free-ranging ruminants. To investigate the extent to which wild ruminants harbour parasites capable of infecting domestic ruminants we first performed an epidemiological study of feces from wildlife hosts that spanned 16 states and included white-tailed deer (85 % of the samples), pronghorn, elk, mule deer, bighorn sheep, moose, cattle, and caribou across the United States. All samples were cultured to third stage larvae and nematode DNA was isolated and PCR amplified. Among the 548 wild ruminant samples received, 33 % (181 samples) were positive for nematode DNA, among which half (84 samples) contained DNA from GIN species commonly found in cattle. DNA from cattle GIN species was detected in 46 % of samples from the Northeast, 42 % from the Southeast, 10 % from the Midwest, 0 % from the Southwest and 11 % from the West. Deep amplicon sequencing of the ITS-2 rDNA indicated that Ostertagia and Trichostrongylus were present in 90 % and 69 % of the nematode DNA positive samples, respectively, whereas Haemonchus, Cooperia and Oesophagostomum were present in 26 %, 2 % and 10 % of the samples, respectively. These data clearly show that wild ruminants commonly harbour multiple parasite species whose primary hosts are domestic cattle, and suggest that further work is warranted to investigate their specific roles in the management of anthelmintic resistance