Stabilization of Ab Initio Molecular Dynamics Simulations at Large Time Steps

The Verlet method is still widely used to integrate the equations of motion in ab initio molecular dynamics simulations. We show that the stability limit of the Verlet method may be significantly increased by setting an upper limit on the kinetic energy of each atom with only a small loss in accuracy. The validity of this approach is demonstrated for molten lithium fluoride.Comment: 9 pages, 3 figure

State-Dependent Probability Distributions in Non Linear Rational Expectations Models

In this paper, we provide solution methods for non-linear rational expectations models in which regime-switching or the shocks themselves may be "endogenous", i.e. follow state-dependent probability distributions. We use the perturbation approach to find determinacy conditions, i.e. conditions for the existence of a unique stable equilibrium. We show that these conditions directly follow from the corresponding conditions in the exogenous regime-switching model. Whereas these conditions are difficult to check in the general case, we provide for easily verifiable and sufficient determinacy conditions and first-order approximation of the solution for purely forward-looking models. Finally, we illustrate our results with a Fisherian model of inflation determination in which the monetary policy rule may change across regimes according to a state-dependent transition probability matrix.Perturbation methods, monetary policy, indeterminacy, regime switching, DSGE.

Ideal, Defective, and Gold--Promoted Rutile TiO2(110) Surfaces: Structures, Energies, Dynamics, and Thermodynamics from PBE+U

Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initio thermodynamics calculations of surface phase diagrams, and ab initio molecular dynamics simulations. All computations rely on density functional theory in the generalized gradient approximation (PBE) and account for on-site Coulomb interactions via inclusion of a Hubbard correction, PBE+U, where U is computed from linear response theory. This approach is validated by investigating the interaction between TiO2(110) surfaces and typical probe species (H, H2O, CO). Relaxed structures and binding energies are compared to both data from the literature and plain PBE results. The main focus of the study is on the properties of gold-promoted titania surfaces and their interactions with CO. Both PBE+U and PBE optimized structures of Au adatoms adsorbed on stoichiometric and reduced TiO2 surfaces are computed, along with their electronic structure. The charge rearrangement induced by the adsorbates at the metal/oxide contact are also analyzed and discussed. By performing PBE+U ab initio molecular dynamics simulations, it is demonstrated that the diffusion of Au adatoms on the stoichiometric surface is highly anisotropic. The metal atoms migrate either along the top of the bridging oxygen rows, or around the area between these rows, from one bridging position to the next along the [001] direction. Approximate ab initio thermodynamics predicts that under O-rich conditions, structures obtained by substituting a Ti5c atom with an Au atom are thermodynamically stable over a wide range of temperatures and pressures.Comment: 20 pages, 12 figures, accepted for publication in Phys. Rev.

Trends and Cycles : an Historical Review of the Euro Area.

We analyze the euro area business cycle in a medium scale DSGE model where we assume two stochastic trends: one on total factor productivity and one on the inflation target of the central bank. To justify our choice of integrated trends, we test alternative specifications for both of them. We do so, estimating trends together with the model's structural parameters, to prevent estimation biases. In our estimates, business cycle fluctuations are dominated by investment specific shocks and preference shocks of households. Our results cast doubts on the view that cost push shocks dominate economic fluctuations in DSGE models and show that productivity shocks drive fluctuations on a longer term. As a conclusion, we present our estimation's historical reading of the business cycle in the euro area. This estimation gives credible explanations of major economic events since 1985.New Keynesian model, Business Cycle, Bayesian estimation.

Alternative axiomatics and complexity of deliberative STIT theories

We propose two alternatives to Xu's axiomatization of the Chellas STIT. The first one also provides an alternative axiomatization of the deliberative STIT. The second one starts from the idea that the historic necessity operator can be defined as an abbreviation of operators of agency, and can thus be eliminated from the logic of the Chellas STIT. The second axiomatization also allows us to establish that the problem of deciding the satisfiability of a STIT formula without temporal operators is NP-complete in the single-agent case, and is NEXPTIME-complete in the multiagent case, both for the deliberative and the Chellas' STIT.Comment: Submitted to the Journal of Philosophical Logic; 13 pages excluding anne

Fixed-parameter tractability of multicut parameterized by the size of the cutset

Given an undirected graph $G$, a collection $\{(s_1,t_1),..., (s_k,t_k)\}$ of pairs of vertices, and an integer $p$, the Edge Multicut problem ask if there is a set $S$ of at most $p$ edges such that the removal of $S$ disconnects every $s_i$ from the corresponding $t_i$. Vertex Multicut is the analogous problem where $S$ is a set of at most $p$ vertices. Our main result is that both problems can be solved in time $2^{O(p^3)}... n^{O(1)}$, i.e., fixed-parameter tractable parameterized by the size $p$ of the cutset in the solution. By contrast, it is unlikely that an algorithm with running time of the form $f(p)... n^{O(1)}$ exists for the directed version of the problem, as we show it to be W[1]-hard parameterized by the size of the cutset

Transport and Noise Characteristics of Submicron High-Temperature Superconductor Grain-Boundary Junctions

We have investigated the transport and noise properties of submicron YBCO bicrystal grain-boundary junctions prepared using electron beam lithography. The junctions show an increased conductance for low voltages reminiscent of Josephson junctions having a barrier with high transmissivity. The voltage noise spectra are dominated by a few Lorentzian components. At low temperatures clear two-level random telegraph switching (RTS) signals are observable in the voltage vs time traces. We have investigated the temperature and voltage dependence of individual fluctuators both from statistical analysis of voltage vs time traces and from fits to noise spectra. A transition from tunneling to thermally activated behavior of individual fluctuators was clearly observed. The experimental results support the model of charge carrier traps in the barrier region.Comment: 4 pages, 4 figures, to be published in Appl. Phys. Let