Sum-intersective sets

We study additive intersective properties of sparse subsets of integers. In particular, we prove that for every set S with counting function o(log n) there exists a set A with lower asymptotic density 1/2 such that A + A is disjoint from S. We also show that this result is best possible.     

Concave programming for minimizing the zero-norm over polyhedral sets

Given a non empty polyhedral set, we consider the problem of finding a vector belonging to it and having the minimum number of nonzero components, i.e., a feasible vector with minimum zero-norm. This combinatorial optimization problem is NP-Hard and arises in various fields such as machine learning, pattern recognition, signal processing. One of the contributions of this paper is to propose two new smooth approximations of the zero-norm function, where the approximating functions are separable and concave. In this paper we first formally prove the equivalence between the approximating problems and the original nonsmooth problem. To this aim, we preliminarily state in a general setting theoretical conditions sufficient to guarantee the equivalence between pairs of problems. Moreover we also define an effective and efficient version of the Frank-Wolfe algorithm for the minimization of concave separable functions over polyhedral sets in which variables which are null at an iteration are eliminated for all the following ones, with significant savings in computational time, and we prove the global convergence of the method. Finally, we report the numerical results on test problems showing both the usefulness of the new concave formulations and the efficiency in terms of computational time of the implemented minimization algorithm.     

Solving the problem of packing equal and unequal circles in a circular container

In this paper we propose a Monotonic Basin Hopping approach and its population-based variant Population Basin Hopping to solve the problem of packing equal and unequal circles within a circular container with minimum radius. Extensive computational experiments have been performed both to analyze the problem at hand, and to choose in an appropriate way the parameter values for the proposed methods. Different improvements with respect to the best results reported in the literature have been detected.     

Docking of Atomic Clusters Through Nonlinear Optimization

The problem of molecular docking is defined as that of finding a minimum energy configuration of a pair of molecular structures (usually consisting of proteins, DNA or RNA fragments). It is often assumed that the two interacting structures can be considered as rigid bodies and that it is of interest to researchers to develop methods which enable to discover the potential binding sites. Many different models have been proposed in the literature for the definition of the potential energy between two molecular structures, most of which contain at least a term (known as Van Der Waals interaction) which accounts for pairwise attraction between atoms, a repulsion term and a term which takes into account electrostatic forces (Coulomb interaction). Some well known models, and in particular those used in rigid docking, are based on the assumption that the only terms which are relevant in the process of docking are pairwise interactions between atoms belonging to the two different parts of the structure. In this paper the problem of finding the lowest energy configuration of a pair of biomolecular structures, considered as rigid bodies, is defined and formulated as a global optimization problem. In terms of dimension of the search space this formulation is not 'high-dimensional', as there are only six degrees of freedom: 3 translation and 3 rotation parameters. However the energy surface of the docking problem is characterized by a huge number of local minima; moreover each function evaluation is quite expensive (interesting structures usually possess a few thousand atoms each). So there is a strong need both of local and of global optimization procedures. In this paper a local optimization technique, based upon standard non linear programming software and a penalized objective function, is introduced and its potential usefulness in the context of global optimization is outlined.     

Precision neutron interferometric measurement of the nd coherent neutron scattering length and consequences for models of three-nucleon forces

We have performed the first high precision measurement of the coherent neutron scattering length of deuterium in a pure sample using neutron interferometry. We find b(nd)=(6.665+/-0.004) fm in agreement with the world average of previous measurements using different techniques, b(nd)=(6.6730+/-0.0045) fm. We compare the new world average for the nd coherent scattering length b(nd)=(6.669+/-0.003) fm to calculations of the doublet and quartet scattering lengths from several modern nucleon-nucleon potential models with three-nucleon force (3NF) additions and show that almost all theories are in serious disagreement with experiment. This comparison is a more stringent test of the models than past comparisons with the less precisely determined doublet scattering length of (2)a(nd)=(0.65+/-0.04) fm.     

Picosecond UV photolysis and laser-induced fluorescence probing of gas-phase nitromethane

Ground-state NO₂ radicals are formed in <5 ps with a quantum yield of ≈ 70% in 264 nm photolysis of low pressure nitromethane, as revealed by laser-induced fluorescence probing. Raman shifted photolyzing pulses indicate the NO₂ yield varies little with wavelength, although a small yield of excited state NO^*₂ produced at 264 nm increases significantly at 238 nm.