Linear combination of hybrid orbitals: Cyclobutane as test-case

Hybrid-based molecular orbitals are constructed for puckered cyclobutane, and used subsequently in a configurational-interaction process. The bent-bond structure, diagonal interaction and excited states of the molecule are discussed.     

Optimal paths in disordered complex networks

We study the optimal distance in networks, l(opt), defined as the length of the path minimizing the total weight, in the presence of disorder. Disorder is introduced by assigning random weights to the links or nodes. For strong disorder, where the maximal weight along the path dominates the sum, we find that l(opt) approximately N(1/3) in both Erdos-Rényi (ER) and Watts-Strogatz (WS) networks. For scale-free (SF) networks, with degree distribution P(k) approximately k(-lambda), we find that l(opt) scales as N((lambda-3)/(lambda-1)) for 3 or =4. Thus, for these networks, the small-world nature is destroyed. For 2相似文献   

Generalized Stress Concentration Factors for Equilibrated Forces and Stresses

As a sequel to a recent work we consider the generalized stress concentration factor, a purely geometric property of a body that for the various loadings indicates the ratio between the maximum of the optimal stress and maximum of the loading fields. The optimal stress concentration factor pertains to a stress field that satisfies the principle of virtual work and for which the stress concentration factor is minimal. Unlike the previous work, we require that the external loading be equilibrated and that the stress field be a symmetric tensor field.     

On smoothly growing bodies and the eshelby tensor

A continuum mechanical theory of growing bodies is presented. It is assumed that the various parts of the body are identifiable. The growth of a body is manifested by mapping the identifiable elements of the growing body into a material manifold. Kinematics and stress theory are formulated on the basis of an infinite dimensional differentiable bundle structure for the configuration space. Stresses representing the forces associated with the growth of the body are analogous to the Eshelby tensor.

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Sommario Si propone una teoria meccanica dei corpi di massa crescente. Si postula che le varie parti del corpo siano identificabili. La crescita del corpo si manifesta mediante l'applicazione degli elementi identificabili del corpo in una varietà materiale. La cinematica e la teoria degli sforzi vengono formulati sulla base di un fibrato differenziabile a infinite dimensioni per lo spazio delle configurazioni. Gli sforzi associati alla crescita del corpo sono analoghi al tensore di Eshelby.

     

Randomized Algorithms with Splitting: Why the Classic Randomized Algorithms Do Not Work and How to Make them Work

We show that the original classic randomized algorithms for approximate counting in NP-hard problems, like for counting the number of satisfiability assignments in a SAT problem, counting the number of feasible colorings in a graph and calculating the permanent, typically fail. They either do not converge at all or are heavily biased (converge to a local extremum). Exceptions are convex counting problems, like estimating the volume of a convex polytope. We also show how their performance could be dramatically improved by combining them with the classic splitting method, which is based on simulating simultaneously multiple Markov chains. We present several algorithms of the combined version, which we simple call the splitting algorithms. We show that the most advance splitting version coincides with the cloning algorithm suggested earlier by the author. As compared to the randomized algorithms, the proposed splitting algorithms require very little warm-up time while running the MCMC from iteration to iteration, since the underlying Markov chains are already in steady-state from the beginning. What required is only fine tuning, i.e. keeping the Markov chains in steady-state while moving from iteration to iteration. We present extensive simulation studies with both the splitting and randomized algorithms for different NP-hard counting problems.     

Using fractional primal–dual to schedule split intervals with demands

We consider the problem of scheduling jobs that are given as groups of non-intersecting intervals on the real line. Each job j is associated with a t-interval (which consists of up to t segments, for some t≥1), a demand, d_j[0,1], and a weight, w(j). A feasible schedule is a collection of jobs such that, for every , the total demand of the jobs in the schedule whose t-interval contains s does not exceed 1. Our goal is to find a feasible schedule that maximizes the total weight of scheduled jobs.We present a 6t-approximation algorithm for this problem that uses a novel extension of the primal–dual schema called fractional primal–dual. The first step in a fractional primal–dual r-approximation algorithm is to compute an optimal solution, x^*, of an LP relaxation of the problem. Next, the algorithm produces an integral primal solution x, and a new LP, denoted by P′, that has the same objective function as the original problem, but contains inequalities that may not be valid with respect to the original problem. Moreover, x^* is a feasible solution of P′. The algorithm also computes a solution y to the dual of P′. The solution x is r-approximate, since its weight is bounded by the value of y divided by r.We present a fractional local ratio interpretation of our 6t-approximation algorithm. We also discuss the connection between fractional primal–dual and the fractional local ratio technique. Specifically, we show that the former is the primal–dual manifestation of the latter.     

Graph partitioning induced phase transitions

We study the percolation properties of graph partitioning on random regular graphs with N vertices of degree k. Optimal graph partitioning is directly related to optimal attack and immunization of complex networks. We find that for any partitioning process (even if nonoptimal) that partitions the graph into essentially equal sized connected components (clusters), the system undergoes a percolation phase transition at f = fc = 1-2/k where f is the fraction of edges removed to partition the graph. For optimal partitioning, at the percolation threshold, we find S approximately N 0.4 where S is the size of the clusters and l approximately N 0.25 where l is their diameter. Also, we find that S undergoes multiple nonpercolation transitions for f相似文献