Coarse Graining of Nonbonded Inter-particle Potentials Using Automatic Simplex Optimization to Fit Structural Properties

We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered in molecular dynamics simulations is reduced while conserving as many properties of the original substance as possible. We address the problem of finding nonbonded interaction parameters which reproduce structural properties from experiment or atomistic simulations. The approach consists of optimizing automatically nonbonded parameters using the simplex algorithm to fit structural properties like the radial distribution function as target functions. Moreover, any mix of structural and thermodynamic properties can be included in the target function. Different spherically symmetric inter-particle potentials are discussed. Besides demonstrating the method for Lennard--Jones liquids, it is applied to several more complex molecular liquids such as diphenyl carbonate, tetrahydrofurane, and monomers of poly(isoprene).Comment: 24 pages, 3 tables, 14 figures submitted to the Journal of Chemical Physics (JCP

Spin operator and spin states in Galilean covariant Fermi field theories

Spin degrees of freedom of the Galilean covariant Dirac field in (4+1) dimensions and its nonrelativistic counterpart in (3+1) dimensions are examined. Two standard choices of spin operator, the Galilean covariant and Dirac spin operators, are considered. It is shown that the Dirac spin of the Galilean covariant Dirac field in (4+1) dimensions is not conserved, and the role of non-Galilean boosts in its nonconservation is stressed out. After reduction to (3+1) dimensions the Dirac field turns into a nonrelativistic Fermi field with a conserved Dirac spin. A generalized form of the Levy-Leblond equations for the Fermi field is given. One-particle spin states are constructed. A particle-antiparticle system is discussed.Comment: Minor corrections in the text; journal versio

Tree-based Coarsening and Partitioning of Complex Networks

Many applications produce massive complex networks whose analysis would benefit from parallel processing. Parallel algorithms, in turn, often require a suitable network partition. For solving optimization tasks such as graph partitioning on large networks, multilevel methods are preferred in practice. Yet, complex networks pose challenges to established multilevel algorithms, in particular to their coarsening phase. One way to specify a (recursive) coarsening of a graph is to rate its edges and then contract the edges as prioritized by the rating. In this paper we (i) define weights for the edges of a network that express the edges' importance for connectivity, (ii) compute a minimum weight spanning tree $T^m$ with respect to these weights, and (iii) rate the network edges based on the conductance values of $T^m$'s fundamental cuts. To this end, we also (iv) develop the first optimal linear-time algorithm to compute the conductance values of \emph{all} fundamental cuts of a given spanning tree. We integrate the new edge rating into a leading multilevel graph partitioner and equip the latter with a new greedy postprocessing for optimizing the maximum communication volume (MCV). Experiments on bipartitioning frequently used benchmark networks show that the postprocessing already reduces MCV by 11.3%. Our new edge rating further reduces MCV by 10.3% compared to the previously best rating with the postprocessing in place for both ratings. In total, with a modest increase in running time, our new approach reduces the MCV of complex network partitions by 20.4%

Two-hadron interference fragmentation functions. Part I: general framework

We investigate the properties of interference fragmentation functions measurable from the distribution of two hadrons produced in the same jet in the current fragmentation region of a hard process. We discuss the azimuthal angular dependences in the leading order cross section of two-hadron inclusive lepton-nucleon scattering as an example how these interference fragmentation functions can be addressed separately.Comment: RevTeX, 7 figures, first part of a work split in two, second part forthcoming in few day

Bounds on transverse momentum dependent distribution and fragmentation functions

We give bounds on the distribution and fragmentation functions that appear at leading order in deep inelastic 1-particle inclusive leptoproduction or in Drell-Yan processes. These bounds simply follow from positivity of the defining matrix elements and are an important guidance in estimating the magnitude of the azimuthal and spin asymmetries in these processes.Comment: 5 pages, Revtex, 3 Postscript figures, version with minor changes, to be published in Physical Review Letter

Analytic Perturbation Theory: A New Approach to the Analytic Continuation of the Strong Coupling Constant αS\alpha_S into the Timelike Region

The renormalization group applied to perturbation theory is ordinarily used to define the running coupling constant in the spacelike region. However, to describe processes with timelike momenta transfers, it is important to have a self-consistent determination of the running coupling constant in the timelike region. The technique called analytic perturbation theory (APT) allows a consistent determination of this running coupling constant. The results are found to disagree significantly with those obtained in the standard perturbative approach. Comparison between the standard approach and APT is carried out to two loops, and threshold matching in APT is applied in the timelike region.Comment: 16 pages, REVTeX, 7 postscript figure

Efficiency improvements for the numerical computation of NLO corrections

In this paper we discuss techniques, which lead to a significant improvement of the efficiency of the Monte Carlo integration, when one-loop QCD amplitudes are calculated numerically with the help of the subtraction method and contour deformation. The techniques discussed are: holomorphic and non-holomorphic division into sub-channels, optimisation of the integration contour, improvement of the ultraviolet subtraction terms, importance sampling and antithetic variates in loop momentum space, recurrence relations.Comment: 34 pages, version to be publishe

Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like

The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2. Inclusion of the more isotropic vdW interactions counteracts highly directional hydrogen-bonds, which are enhanced by standard functionals. This brings about a softening of the microscopic structure of water, as seen from the broadening of angular distribution functions and, in particular, from the much lower and broader first peak in the oxygen-oxygen pair-correlation function (PCF), indicating loss of structure in the outer solvation shells. In combination with softer non-local correlation terms, as in the new parameterization of vdW-DF, inclusion of vdW interactions is shown to shift the balance of resulting structures from open tetrahedral to more close-packed. The resulting O-O PCF shows some resemblance with experiment for high-density water (A. K. Soper and M. A. Ricci, Phys. Rev. Lett., 84:2881, 2000), but not directly with experiment for ambient water. However, an O-O PCF consisting of a linear combination of 70% from vdW-DF2 and 30% from experiment on low-density liquid water reproduces near-quantitatively the experimental O-O PCF for ambient water, indicating consistency with a two-liquid model with fluctuations between high- and low-density regions

Light-Front-Quantized QCD in Covariant Gauge

The light-front (LF) canonical quantization of quantum chromodynamics in covariant gauge is discussed. The Dirac procedure is used to eliminate the constraints in the gauge-fixed front form theory quantum action and to construct the LF Hamiltonian formulation. The physical degrees of freedom emerge naturally. The propagator of the dynamical $\psi_+$ part of the free fermionic propagator in the LF quantized field theory is shown to be causal and not to contain instantaneous terms. Since the relevant propagators in the covariant gauge formulation are causal, rotational invariance---including the Coulomb potential in the static limit---can be recovered, avoiding the difficulties encountered in light-cone gauge. The Wick rotation may also be performed allowing the conversion of momentum space integrals into Euclidean space forms. Some explicit computations are done in quantum electrodynamics to illustrate the equivalence of front form theory with the conventional covariant formulation. LF quantization thus provides a consistent formulation of gauge theory, despite the fact that the hyperplanes $x^{\pm}=0$ used to impose boundary conditions constitute characteristic surfaces of a hyperbolic partial differential equation.Comment: LaTex, 16 page