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

Quantum Fluctuations Driven Orientational Disordering: A Finite-Size Scaling Study

The orientational ordering transition is investigated in the quantum generalization of the anisotropic-planar-rotor model in the low temperature regime. The phase diagram of the model is first analyzed within the mean-field approximation. This predicts at $T=0$ a phase transition from the ordered to the disordered state when the strength of quantum fluctuations, characterized by the rotational constant $\Theta$, exceeds a critical value $\Theta_{\rm c}^{MF}$. As a function of temperature, mean-field theory predicts a range of values of $\Theta$ where the system develops long-range order upon cooling, but enters again into a disordered state at sufficiently low temperatures (reentrance). The model is further studied by means of path integral Monte Carlo simulations in combination with finite-size scaling techniques, concentrating on the region of parameter space where reentrance is predicted to occur. The phase diagram determined from the simulations does not seem to exhibit reentrant behavior; at intermediate temperatures a pronounced increase of short-range order is observed rather than a genuine long-range order.Comment: 27 pages, 8 figures, RevTe

Time-reversible Born-Oppenheimer molecular dynamics

We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a time-reversible adiabatic propagation of the electronic degrees of freedom is possible despite the non-linearity and incompleteness of the self-consistent field procedure. Time-reversal symmetry excludes a systematic long-term energy drift for a microcanonical ensemble and the number of self-consistency cycles can be kept low (often only 2-4 cycles per nuclear time step) thanks to a good initial guess given by the adiabatic propagation of the electronic degrees of freedom. The time-reversible Born-Oppenheimer molecular dynamics scheme therefore combines a low computational cost with a physically correct time-reversible representation of the dynamics, which preserves a detailed balance between propagation forwards and backwards in time.Comment: 4 pages, 4 figure

Comparison of Josephson vortex flow transistors with different gate line configurations

We performed numerical simulations and experiments on Josephson vortex flow transistors based on parallel arrays of YBa2Cu3O(7-x) grain boundary junctions with a cross gate-line allowing to operate the same devices in two different modes named Josephson fluxon transistor (JFT) and Josephson fluxon-antifluxon transistor (JFAT). The simulations yield a general expression for the current gain vs. number of junctions and normalized loop inductance and predict higher current gain for the JFAT. The experiments are in good agreement with simulations and show improved coupling between gate line and junctions for the JFAT as compared to the JFT.Comment: 3 pages, 6 figures, accept. for publication in Appl. Phys. Let

A tight lower bound for steiner orientation

In the STEINER ORIENTATION problem, the input is a mixed graph G (it has both directed and undirected edges) and a set of k terminal pairs T. The question is whether we can orient the undirected edges in a way such that there is a directed s⇝t path for each terminal pair (s,t)∈T. Arkin and Hassin [DAM’02] showed that the STEINER ORIENTATION problem is NP-complete. They also gave a polynomial time algorithm for the special case when k=2 . From the viewpoint of exact algorithms, Cygan, Kortsarz and Nutov [ESA’12, SIDMA’13] designed an XP algorithm running in nO(k) time for all k≥1. Pilipczuk and Wahlström [SODA ’16] showed that the STEINER ORIENTATION problem is W[1]-hard parameterized by k. As a byproduct of their reduction, they were able to show that under the Exponential Time Hypothesis (ETH) of Impagliazzo, Paturi and Zane [JCSS’01] the STEINER ORIENTATION problem does not admit an f(k)⋅no(k/logk) algorithm for any computable function f. That is, the nO(k) algorithm of Cygan et al. is almost optimal. In this paper, we give a short and easy proof that the nO(k) algorithm of Cygan et al. is asymptotically optimal, even if the input graph has genus 1. Formally, we show that the STEINER ORIENTATION problem is W[1]-hard parameterized by the number k of terminal pairs, and, under ETH, cannot be solved in f(k)⋅no(k) time for any function f even if the underlying undirected graph has genus 1. We give a reduction from the GRID TILING problem which has turned out to be very useful in proving W[1]-hardness of several problems on planar graphs. As a result of our work, the main remaining open question is whether STEINER ORIENTATION admits the “square-root phenomenon” on planar graphs (graphs with genus 0): can one obtain an algorithm running in time f(k)⋅nO(k√) for PLANAR STEINER ORIENTATION, or does the lower bound of f(k)⋅no(k) also translate to planar graphs

Hydrogen Absorption Properties of Metal-Ethylene Complexes

Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt % hydrogen for n=1 and 2, respectively. Here we extend this study to include a large number of other metals and different isomeric structures. We obtained interesting results for light metals such as Li. The ethylene molecule is able to complex with two Li atoms with a binding energy of 0.7 eV/Li which then binds up to two H2 molecules per Li with a binding energy of 0.24 eV/H2 and absorption capacity of 16 wt %, a record high value reported so far. The stability of the proposed metal-ethylene complexes was tested by extensive calculations such as normal-mode analysis, finite temperature first-principles molecular dynamics (MD) simulations, and reaction path calculations. The phonon and MD simulations indicate that the proposed structures are stable up to 500 K. The reaction path calculations indicate about 1 eV activation barrier for the TM2-ethylene complex to transform into a possible lower energy configuration where the ethylene molecule is dissociated. Importantly, no matter which isometric configuration the TM2-ethylene complex possesses, the TM atoms are able to bind multiple hydrogen molecules with suitable binding energy for room temperature storage. These results suggest that co-deposition of ethylene with a suitable precursor of TM or Li into nanopores of light-weight host materials may be a very promising route to discovering new materials with high-capacity hydrogen absorption properties

A Comprehensive Approach to API RP 752 and 753 Building Siting Studies

PresentationFacility siting studies are an important part of process safety, and are required for facilities that fall under OSHA’s PSM program. Facility siting is frequently interpreted as performing a building siting study which adheres to the guidance given in API RP 752. Facility siting may also consider siting of temporary or portable buildings based on the guidance in API RP 753. While both API RP 752 and API RP 753 provide a framework and some guidance for performing building siting studies, they do not provide detailed methodologies or provide guidance on performing a detailed analysis. As a result many building siting studies are inconsistent in their overall approach, or in the way they address hazards. Due to the recent scrutiny applied to building siting studies, more attention has been given to provide evaluations which correctly describe the range of hazards that may affect an occupied building at a petrochemical facility. This paper outlines a comprehensive methodology for performing building siting studies at such facilities. The methodology addresses the applicable hazards and the available tools by which the potential impacts to building occupants can be evaluated

A New Look at Release Event Frequencies

PresentationWithin the context of a quantitative risk analysis (QRA), the two main constituents used to describe petrochemical risks are, and have always been, consequence and probability. The consequences of hazardous material accidents are easy to apprehend – if a hazard is realized it can injure people or cause fatalities, damage equipment or other assets, or cause environmental damage. Frequencies for these consequences, on the other hand, are not as easy to understand. Process safety professionals develop event frequencies by evaluating historical data and calculating incident rates, which represent, in the QRA context, how often a release of a hazardous material has occurred. Incident rates are further modified by probabilities for various hole sizes, release orientations, weather conditions, ignition timing, and other factors, to arrive at unique event probabilities that are applied in the QRA. This paper describes the development of incident rates from historical database information for various equipment types, as well as defining a methodology for assigning hole size probabilities from the same data, such that a hole size distribution can be assigned within each QRA study. The combination of total incident rates and a hole size distribution relationship can then serve as a foundation within the frequency side of many QRA studies

Nuclear quantum effects in solids using a colored-noise thermostat

We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the fluctuations in positions and momenta as a function of the vibrational frequency, and fit them so as to reproduce the quantum-mechanical behavior, with minimal a priori knowledge of the details of the system. We discuss the application of the thermostat to diamond and to ice Ih. We find that results in agreement with path-integral molecular dynamics can be obtained using only a fraction of the computational effort.Comment: submitted for publicatio