Enhanced molecular dynamics performance with a programmable graphics processor

Design considerations for molecular dynamics algorithms capable of taking advantage of the computational power of a graphics processing unit (GPU) are described. Accommodating the constraints of scalable streaming-multiprocessor hardware necessitates a reformulation of the underlying algorithm. Performance measurements demonstrate the considerable benefit and cost-effectiveness of such an approach, which produces a factor of 2.5 speed improvement over previous work for the case of the soft-sphere potential.Comment: 20 pages (v2: minor additions and changes; v3: corrected typos

Star-graph expansions for bond-diluted Potts models

We derive high-temperature series expansions for the free energy and the susceptibility of random-bond $q$-state Potts models on hypercubic lattices using a star-graph expansion technique. This method enables the exact calculation of quenched disorder averages for arbitrary uncorrelated coupling distributions. Moreover, we can keep the disorder strength $p$ as well as the dimension $d$ as symbolic parameters. By applying several series analysis techniques to the new series expansions, one can scan large regions of the $(p,d)$ parameter space for any value of $q$. For the bond-diluted 4-state Potts model in three dimensions, which exhibits a rather strong first-order phase transition in the undiluted case, we present results for the transition temperature and the effective critical exponent $\gamma$ as a function of $p$ as obtained from the analysis of susceptibility series up to order 18. A comparison with recent Monte Carlo data (Chatelain {\em et al.}, Phys. Rev. E64, 036120(2001)) shows signals for the softening to a second-order transition at finite disorder strength.Comment: 8 pages, 6 figure

Effective action and density functional theory

The effective action for the charge density and the photon field is proposed as a generalization of the density functional. A simple definition is given for the density functional, as the functional Legendre transform of the generator functional of connected Green functions for the density and the photon field, offering systematic approximation schemes. The leading order of the perturbation expansion reproduces the Hartree-Fock equation. A renormalization group motivated method is introduced to turn on the Coulomb interaction gradually and to find corrections to the Hartree-Fock and the Kohn-Sham schemes.Comment: New references and a numerical algorithm added, to appear in Phys. Rev. B. 30 pages, no figure

Comparative study of density functional theories of the exchange-correlation hole and energy in silicon

We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal density averaging methods prove to be successful in correcting severe errors in the local density approximation (LDA) at low densities where the density changes dramatically over the correlation length of the LDA hole, but fail to provide systematic improvements at higher densities where the effects of density inhomogeneity are more subtle. Exchange and correlation considered separately show a sensitivity to the nonlocal semiconductor crystal environment, particularly within the Si bond, which is not predicted by the nonlocal approaches based on density averaging. The exchange hole is well described by a bonding orbital picture, while the correlation hole has a significant component due to the polarization of the nearby bonds, which partially screens out the anisotropy in the exchange hole.Comment: 16 pages, 5 figures, RevTeX, added conten

Complementarity, quantum erasure and delayed choice with modified Mach-Zehnder interferometers

Often cited dictums in Quantum Mechanics include "observation disturbance causes loss of interference" and "ignorance is interference". In this paper we propose and describe a series of experiments with modified Mach-Zehnder interferometers showing that one has to be careful when applying such dictums. We are able to show that without interacting in any way with the light quantum (or quanta) expected to behave "wave-like", interference fringes can be lost by simply gaining (or having the potential to gain) the which-path knowledge. Erasing this information may revive the interference fringes. Delayed choice can be added, arriving to an experiment in line with Wheeler's original proposal. We also show that ignorance is not always synonym with having the interference fringes. The often-invoked "collapse of the wavefunction" is found to be a non-necessary ingredient to describe our experiments.Comment: 8 pages, 3 figures; to appear in EPJ

The Kuiper Belt and Other Debris Disks

We discuss the current knowledge of the Solar system, focusing on bodies in the outer regions, on the information they provide concerning Solar system formation, and on the possible relationships that may exist between our system and the debris disks of other stars. Beyond the domains of the Terrestrial and giant planets, the comets in the Kuiper belt and the Oort cloud preserve some of our most pristine materials. The Kuiper belt, in particular, is a collisional dust source and a scientific bridge to the dusty "debris disks" observed around many nearby main-sequence stars. Study of the Solar system provides a level of detail that we cannot discern in the distant disks while observations of the disks may help to set the Solar system in proper context.Comment: 50 pages, 25 Figures. To appear in conference proceedings book "Astrophysics in the Next Decade

Complete population transfer in a degenerate 3-level atom

We find conditions required to achieve complete population transfer, via coherent population trapping, from an initial state to a designated final state at a designated time in a degenerate 3-level atom, where transitions are caused by an external interaction. Complete population transfer from an initially occupied state 1 to a designated state 2 occurs under two conditions. First, there is a constraint on the ratios of the transition matrix elements of the external interaction. Second, there is a constraint on the action integral over the interaction, or "area", corresponding to the phase shift induced by the external interaction. Both conditions may be expressed in terms of simple odd integers.Comment: 22 pages, 4 figure

Crossover and scaling in a nearly antiferromagnetic Fermi liquid in two dimensions

We consider two-dimensional Fermi liquids in the vicinity of a quantum transition to a phase with commensurate, antiferromagnetic long-range order. Depending upon the Fermi surface topology, mean-field spin-density-wave theory predicts two different types of such transitions, with mean-field dynamic critical exponents $z=1$ (when the Fermi surface does not cross the magnetic zone boundary, type $A$) and $z=2$ (when the Fermi surface crosses the magnetic zone boundary, type $B$). The type $A$ system only displays $z=1$ behavior at all energies and its scaling properties are similar (though not identical) to those of an insulating Heisenberg antiferromagnet. Under suitable conditions precisely stated in this paper, the type $B$ system displays a crossover from relaxational behavior at low energies to type $A$ behavior at high energies. A scaling hypothesis is proposed to describe this crossover: we postulate a universal scaling function which determines the entire, temperature-, wavevector-, and frequency-dependent, dynamic, staggered spin susceptibility in terms of 4 measurable, $T=0$, parameters (determining the distance, energy, and order parameter scales, plus one crossover parameter). The scaling function contains the full scaling behavior in all regimes for both type $A$ and $B$ systems. The crossover behavior of the uniform susceptibility and the specific heat is somewhat more complicated and is also discussed. Explicit computation of the crossover functions is carried out in a large $N$ expansion on a mean-field model. Some new results for the critical properties on the ordered side of the transition are also obtained in a spin-density wave formalism. The possible relevance of our results to the doped cuprate compounds is briefly discussed.Comment: 20 pages, REVTeX, 6 figures (uuencoded compressed PostScript file for figures is appended

N-body simulations of gravitational dynamics

We describe the astrophysical and numerical basis of N-body simulations, both of collisional stellar systems (dense star clusters and galactic centres) and collisionless stellar dynamics (galaxies and large-scale structure). We explain and discuss the state-of-the-art algorithms used for these quite different regimes, attempt to give a fair critique, and point out possible directions of future improvement and development. We briefly touch upon the history of N-body simulations and their most important results.Comment: invited review (28 pages), to appear in European Physics Journal Plu

Quantum optical coherence tomography with dispersion cancellation

We propose a new technique, called quantum optical coherence tomography (QOCT), for carrying out tomographic measurements with dispersion-cancelled resolution. The technique can also be used to extract the frequency-dependent refractive index of the medium. QOCT makes use of a two-photon interferometer in which a swept delay permits a coincidence interferogram to be traced. The technique bears a resemblance to classical optical coherence tomography (OCT). However, it makes use of a nonclassical entangled twin-photon light source that permits measurements to be made at depths greater than those accessible via OCT, which suffers from the deleterious effects of sample dispersion. Aside from the dispersion cancellation, QOCT offers higher sensitivity than OCT as well as an enhancement of resolution by a factor of 2 for the same source bandwidth. QOCT and OCT are compared using an idealized sample.Comment: 19 pages, 4 figure