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

Knowing urban informalities

How do Anglophone urban scholars know urban informalities? This article reviews three dominant ways of knowing urban informality, noting that, despite the profoundly rich insights they each provide, two critiques of the overall concept endure. These are that the concept is often imprecise, and that the contribution to knowing ‘the urban’ more generally remains clearly circumscribed to the ‘urban non-west’. In our view, these limitations curtail the possibilities of sharpening our understanding of the relationship to inequalities and injustices. We work with these critiques, suggesting that they represent two sides of the same problem, associated with binaries. In doing so, we build on the existing emphasis on practices and work across the three dominant ways of knowing urban informalities. This reveals that binaries are not held together magically and transparently so that each is the mirror opposite. Instead, the difference is constituted through unnamed aspects of common denominators – two of which we highlight (property rights and aesthetics) – and may be intrinsic to the way urban informality has come to develop. It is through the latent power relations that inhere in these common denominators that urban scholars can achieve greater conceptual precision and make different contributions to broader urban theory committed to challenging injustices

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

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

Generalized feedback vertex set problems on bounded-treewidth graphs: chordality is the key to single-exponential parameterised algorithms

It has long been known that Feedback Vertex Set can be solved in time 2^O(w log w)n^O(1) on graphs of treewidth w, but it was only recently that this running time was improved to 2^O(w)n^O(1), that is, to single-exponential parameterized by treewidth. We investigate which generalizations of Feedback Vertex Set can be solved in a similar running time. Formally, for a class of graphs P, Bounded P-Block Vertex Deletion asks, given a graph G on n vertices and positive integers k and d, whether G contains a set S of at most k vertices such that each block of G-S has at most d vertices and is in P. Assuming that P is recognizable in polynomial time and satisfies a certain natural hereditary condition, we give a sharp characterization of when single-exponential parameterized algorithms are possible for fixed values of d: - if P consists only of chordal graphs, then the problem can be solved in time 2^O(wd^2) n^{O}(1), - if P contains a graph with an induced cycle of length ell>= 4, then the problem is not solvable in time 2^{o(w log w)} n^O(1)} even for fixed d=ell, unless the ETH fails. We also study a similar problem, called Bounded P-Component Vertex Deletion, where the target graphs have connected components of small size instead of having blocks of small size, and present analogous results