Reweighting for Nonequilibrium Markov Processes Using Sequential Importance Sampling Methods

We present a generic reweighting method for nonequilibrium Markov processes. With nonequilibrium Monte Carlo simulations at a single temperature, one calculates the time evolution of physical quantities at different temperatures, which greatly saves the computational time. Using the dynamical finite-size scaling analysis for the nonequilibrium relaxation, one can study the dynamical properties of phase transitions together with the equilibrium ones. We demonstrate the procedure for the Ising model with the Metropolis algorithm, but the present formalism is general and can be applied to a variety of systems as well as with different Monte Carlo update schemes.Comment: accepted for publication in Phys. Rev. E (Rapid Communications

The first jamming crossover: geometric and mechanical features

The jamming transition characterizes athermal systems of particles interacting via finite range repulsive potentials, and occurs on increasing the density when particles cannot avoid making contacts with those of their first coordination shell. We have recently shown [M. Pica Ciamarra and P. Sollich, arXiv:1209.3334] that the same systems are also characterized by a series of jamming crossovers. These occur at higher volume fractions as particles are forced to make contact with those of subsequent coordination shells. At finite temperature, the crossovers give rise to dynamic and thermodynamic density anomalies, including a diffusivity anomaly and a negative thermal expansion coefficient. Density anomalies may therefore be related to structural changes occurring at the jamming crossovers. Here we elucidate these structural changes, investigating the evolution of the structure and of the mechanical properties of a jammed system as its volume fraction varies from the jamming transition to and beyond the first jamming crossover. We show that the first jamming crossover occurs at a well defined volume fraction, and that it induces a rearrangement of the force network causing a softening of the system. It also causes qualitative changes in the normal mode density of states and the spatial properties of the normal mode vectors.Comment: submitted to J. Chem. Phys. for "Special Topic Issue on the Glass Transition

Random template banks and relaxed lattice coverings

Template-based searches for gravitational waves are often limited by the computational cost associated with searching large parameter spaces. The study of efficient template banks, in the sense of using the smallest number of templates, is therefore of great practical interest. The "traditional" approach to template-bank construction requires every point in parameter space to be covered by at least one template, which rapidly becomes inefficient at higher dimensions. Here we study an alternative approach, where any point in parameter space is covered only with a given probability < 1. We find that by giving up complete coverage in this way, large reductions in the number of templates are possible, especially at higher dimensions. The prime examples studied here are "random template banks", in which templates are placed randomly with uniform probability over the parameter space. In addition to its obvious simplicity, this method turns out to be surprisingly efficient. We analyze the statistical properties of such random template banks, and compare their efficiency to traditional lattice coverings. We further study "relaxed" lattice coverings (using Zn and An* lattices), which similarly cover any signal location only with probability < 1. The relaxed An* lattice is found to yield the most efficient template banks at low dimensions (n < 10), while random template banks increasingly outperform any other method at higher dimensions.Comment: 13 pages, 10 figures, submitted to PR

Sintering behavior of ultrafine silicon carbide powders obtained by vapor phase reaction

The sintering behavior of ultrafine SiC powder with average particle size of about 0.01-0.06 microns produced by a vapor phase reaction of the Me4Si-H2 system was studied at the temperature range of 1400-2050 deg. It was found that the homogeneous dispersion of C on SiC particles is important to remove the surface oxide layer effectively. B and C and inhibitive effect on SiC grain growth

The Hilbert Action in Regge Calculus

The Hilbert action is derived for a simplicial geometry. I recover the usual Regge calculus action by way of a decomposition of the simplicial geometry into 4-dimensional cells defined by the simplicial (Delaunay) lattice as well as its dual (Voronoi) lattice. Within the simplicial geometry, the Riemann scalar curvature, the proper 4-volume, and hence, the Regge action is shown to be exact, in the sense that the definition of the action does not require one to introduce an averaging procedure, or a sequence of continuum metrics which were common in all previous derivations. It appears that the unity of these two dual lattice geometries is a salient feature of Regge calculus.Comment: 6 pages, Plain TeX, no figure

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1,300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine---intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple $1/R^6$ correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.Comment: 13 pages, 8 figure

Important role of the spin-orbit interaction in forming the 1/2^+ orbital structure in Be isotopes

The structure of the second 0^+ state of ^{10}Be is investigated using a microscopic $\alpha+\alpha+n+n$ model based on the molecular-orbit (MO) model. The second 0^+ state, which has dominantly the (1/2^+)^2 configuration, is shown to have a particularly enlarged $\alpha-\alpha$ structure. The kinetic energy of the two valence neutrons occupying along the $\alpha-\alpha$ axis is reduced remarkably due to the strong $\alpha$ clustering and, simultaneously, the spin-orbit interaction unexpectedly plays important role to make the energy of this state much lower. The mixing of states with different spin structure is shown to be important in negative-parity states. The experimentally observed small-level spacing between 1^- and 2^- (~ 300 keV) is found to be an evidence of this spin-mixing effect. ^{12}{Be} is also investigated using $\alpha+\alpha+4n$ model, in which four valence neutrons are considered to occupy the (3/2^-)^2(1/2^+)^2 configuration. The energy surface of ^{12}Be is shown to exhibit similar characteristics, that the remarkable $\alpha$ clustering and the contribution of the spin-orbit interaction make the binding of the state with (3/2^-)^2(1/2^+)^2 configuration properly stronger in comparison with the closed p-shell (3/2^-)^2(1/2^-)^2 configuration.Comment: 14 pages, 4 figure

ON THE LOW-TEMPERATURE ORDERING OF THE 3D ATIFERROMAGNETIC THREE-STATE POTTS MODEL

The antiferromagnetic three-state Potts model on the simple-cubic lattice is studied using Monte Carlo simulations. The ordering in a medium temperature range below the critical point is investigated in detail. Two different regimes have been observed: The so-called broken sublattice-symmetry phase dominates at sufficiently low temperatures, while the phase just below the critical point is characterized by an effectively continuous order parameter and by a fully restored rotational symmetry. However, the later phase is not the permutationally sublattice symmetric phase recently predicted by the cluster variation method.Comment: 20 pages with 9 figures in a single postscript file (compressed and uuencoded by uufiles -gz -9) plus two big figures in postscript file

Anisotropic shock response of columnar nanocrystalline Cu

We perform molecular dynamics simulations to investigate the shock response of idealized hexagonal columnar nanocrystalline Cu, including plasticity, local shear, and spall damage during dynamic compression, release, and tension. Shock loading (one-dimensional strain) is applied along three principal directions of the columnar Cu sample, one longitudinal (along the column axis) and two transverse directions, exhibiting a strong anisotropy in the response to shock loading and release. Grain boundaries (GBs) serve as the nucleation sites for crystal plasticity and voids, due to the GB weakening effect as well as stress and shear concentrations. Stress gradients induce GB sliding which is pronounced for the transverse loading. The flow stress and GB sliding are the lowest but the spall strength is the highest, for longitudinal loading. For the grain size and loading conditions explored, void nucleation occurs at the peak shear deformation sites (GBs, and particularly triple junctions); spall damage is entirely intergranular for the transverse loading, while it may extend into grain interiors for the longitudinal loading. Crystal plasticity assists the void growth at the early stage but the growth is mainly achieved via GB separation at later stages for the transverse loading. Our simulations reveal such deformation mechanisms as GB sliding, stress, and shear concentration, GB-initiated crystal plasticity, and GB separation in nanocrystalline solids under shock wave loading