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

Planck Spectroscopy and the Quantum Noise of Microwave Beam Splitters

We use a correlation function analysis of the field quadratures to characterize both the black body radiation emitted by a 50 Ohm load resistor and the quantum properties of two types of beam splitters in the microwave regime. To this end, we first study vacuum fluctuations as a function of frequency in a Planck spectroscopy experiment and then measure the covariance matrix of weak thermal states. Our results provide direct experimental evidence that vacuum fluctuations represent the fundamental minimum quantum noise added by a beam splitter to any given input signal.Comment: 5 pages, 4 figure

Pattern formation without heating in an evaporative convection experiment

We present an evaporation experiment in a single fluid layer. When latent heat associated to the evaporation is large enough, the heat flow through the free surface of the layer generates temperature gradients that can destabilize the conductive motionless state giving rise to convective cellular structures without any external heating. The sequence of convective patterns obtained here without heating, is similar to that obtained in B\'enard-Marangoni convection. This work present the sequence of spatial bifurcations as a function of the layer depth. The transition between square to hexagonal pattern, known from non-evaporative experiments, is obtained here with a similar change in wavelength.Comment: Submitted to Europhysics Letter

Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory

A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like equation, where the orbital time derivative is multiplied by a parameter. This parameter controls the time scale of the fictitious electronic motion and speeds up the calculations with respect to standard Ehrenfest dynamics. In contrast to other methods, wave function orthogonality needs not be imposed as it is automatically preserved, which is of paramount relevance for large scale AIMD simulations.Comment: 5 pages, 3 color figures, revtex4 packag

Melting of Colloidal Molecular Crystals on Triangular Lattices

The phase behavior of a two-dimensional colloidal system subject to a commensurate triangular potential is investigated. We consider the integer number of colloids in each potential minimum as rigid composite objects with effective discrete degrees of freedom. It is shown that there is a rich variety of phases including ``herring bone'' and ``Japanese 6 in 1'' phases. The ensuing phase diagram and phase transitions are analyzed analytically within variational mean-field theory and supplemented by Monte Carlo simulations. Consequences for experiments are discussed.Comment: 10 pages, 4 figure