A Transferable H2O Interaction Potential Based on a Single Center Multipole Expansion: SCME

A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule to avoid the introduction of monopoles. This single center approach turns out to converge and give close agreement with ab initio calculations when carried out up to and including the hexadecapole. Both dipole and quadrupole polarizability is included. All parameters in the electrostatic interaction as well as the dispersion interaction are taken from ab initio calculations or experimental measurements of a single water molecule. The repulsive part of the interaction is parametrized to fit ab initio calculations of small water clusters and experimental measurements of ice Ih. The parametrized potential function was then used to simulate liquid water and the results agree well with experiment, even better than simulations using some of the point charge potentials fitted to liquid water. The evaluation of the new interaction potential for condensed phases is fast because point charges are not present and the interaction can, to a good approximation, be truncated at a finite range.Comment: 30 pages, 15 figures, 11 table

Memory and superposition in a spin glass

Non-equilibrium dynamics in a Ag(Mn) spin glass are investigated by measurements of the temperature dependence of the remanent magnetisation. Using specific cooling protocols before recording the thermo- or isothermal remanent magnetisations on re-heating, it is found that the measured curves effectively disclose non-equilibrium spin glass characteristics such as ageing and memory phenomena as well as an extended validity of the superposition principle for the relaxation. The usefulness of this "simple" dc-method is discussed, as well as its applicability to other disordered magnetic systems.Comment: REVTeX style; 8 pages, 4 figure

Non-equilibrium dynamics in an interacting nanoparticle system

Non-equilibrium dynamics in an interacting Fe-C nanoparticle sample, exhibiting a low temperature spin glass like phase, has been studied by low frequency ac-susceptibility and magnetic relaxation experiments. The non-equilibrium behavior shows characteristic spin glass features, but some qualitative differences exist. The nature of these differences is discussed.Comment: 7 pages, 11 figure

Selfoscillations of Suspended Carbon Nanotubes with a Deflection Sensitive Resistance under Voltage Bias

We theoretically investigate the electro-mechanics of a Suspended Carbon Nanotube with a Deflection Sensitive Resistance subjected to a homogeneous Magnetic Field and a constant Voltage Bias. We show that, (with the exception of a singular case), for a sufficiently high magnetic field the time-independent state of charge transport through the nanotube becomes unstable to selfexcitations of the mechanical vibration accompanied by oscialltions in the voltage drop and current across the nanotube.Comment: 4 pages, 1 figur

Relaxation of the field-cooled magnetization of an Ising spin glass

The time and temperature dependence of the field-cooled magnetization of a three dimensional Ising spin glass, Fe_{0.5}Mn_{0.5}TiO_{3}, has been investigated. The temperature and cooling rate dependence is found to exhibit memory phenomena that can be related to the memory behavior of the low frequency ac-susceptibility. The results add some further understanding on how to model the three dimensional Ising spin glass in real space.Comment: 8 pages RevTEX, 5 figure

Stability and electronic structure of the complex K2_2PtCl6_6 structure-type hydrides

The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important, and are responsible for the 18-electron rule. Similarities to oxides are discussed in terms of the electronic structure. However, phonon calculations for Sr$_2$RuH$_6$ also show differences, particularly in the polarizability of the RuH$_6$ octahedra. Nevertheless, the yet to be made compounds Pb$_2$RuH$_6$ and Be$_2$FeH$_6$ are possible ferroelectrics. The electronic structure and magnetic properties of the decomposition product, FeBe$_2$ are reported. Implications of the results for H storage are discussed

Spin-dynamic field coupling in strongly THz driven semiconductors : local inversion symmetry breaking

We study theoretically the optics in undoped direct gap semiconductors which are strongly driven in the THz regime. We calculate the optical sideband generation due to nonlinear mixing of the THz field and the near infrared probe. Starting with an inversion symmetric microscopic Hamiltonian we include the THz field nonperturbatively using non-equilibrium Green function techniques. We find that a self induced relativistic spin-THz field coupling locally breaks the inversion symmetry, resulting in the formation of odd sidebands which otherwise are absent.Comment: 8 pages, 6 figure

The spectral dimension of random brushes

We consider a class of random graphs, called random brushes, which are constructed by adding linear graphs of random lengths to the vertices of Z^d viewed as a graph. We prove that for d=2 all random brushes have spectral dimension d_s=2. For d=3 we have {5\over 2}\leq d_s\leq 3 and for d\geq 4 we have 3\leq d_s\leq d.Comment: 15 pages, 1 figur

Quantifying Timing Leaks and Cost Optimisation

We develop a new notion of security against timing attacks where the attacker is able to simultaneously observe the execution time of a program and the probability of the values of low variables. We then show how to measure the security of a program with respect to this notion via a computable estimate of the timing leakage and use this estimate for cost optimisation.Comment: 16 pages, 2 figures, 4 tables. A shorter version is included in the proceedings of ICICS'08 - 10th International Conference on Information and Communications Security, 20-22 October, 2008 Birmingham, U

APOGEE DR14/DR15 Abundances in the Inner Milky Way

We present an overview of the distributions of 11 elemental abundances in the Milky Way's inner regions, as traced by APOGEE stars released as part of SDSS Data Release 14/15 (DR14/DR15), including O, Mg, Si, Ca, Cr, Mn, Co, Ni, Na, Al, and K. This sample spans ~4000 stars with R_GC<4 kpc, enabling the most comprehensive study to date of these abundances and their variations within the innermost few kiloparsecs of the Milky Way. We describe the observed abundance patterns ([X/Fe]-[Fe/H]), compare to previous literature results and to patterns in stars at the solar Galactic radius, and discuss possible trends with DR14/DR15 effective temperatures. We find that the position of the [Mg/Fe]-[Fe/H] "knee" is nearly constant with R_GC, indicating a well-mixed star-forming medium or high levels of radial migration in the early inner Galaxy. We quantify the linear correlation between pairs of elements in different subsamples of stars and find that these relationships vary; some abundance correlations are very similar between the alpha-rich and alpha-poor stars, but others differ significantly, suggesting variations in the metallicity dependencies of certain supernova yields. These empirical trends will form the basis for more detailed future explorations and for the refinement of model comparison metrics. That the inner Milky Way abundances appear dominated by a single chemical evolutionary track and that they extend to such high metallicities underscore the unique importance of this part of the Galaxy for constraining the ingredients of chemical evolution modeling and for improving our understanding of the evolution of the Galaxy as a whole.Comment: Submitted to AAS Journals; revised after referee repor