Atomic Xα calculations based on EHFS(α) = Eexp

The total energies and one-electron energies for first- and second-row atoms were calculated by using the Hartree–Fock and the Hartree–Fock-Slater Hamiltonian with X_α orbitals, u_i(α_exp); α was parametrized from E^HFS (α_exp) = E^exp. The E^HF (α_exp) total energies are always higher than the Hartree–Fock energies for the atoms. The relation of the calculated ionization potential to the experimental ionization potential depends on the α used to define u_i(α), α_exp, or α_HF.     

The quantum orbifold cohomology of weighted projective spaces

We calculate the small quantum orbifold cohomology of arbitrary weighted projective spaces. We generalize Givental’s heuristic argument, which relates small quantum cohomology to S ¹-equivariant Floer cohomology of loop space, to weighted projective spaces and use this to conjecture an explicit formula for the small J-function, a generating function for certain genus-zero Gromov–Witten invariants. We prove this conjecture using a method due to Bertram. This provides the first non-trivial example of a family of orbifolds of arbitrary dimension for which the small quantum orbifold cohomology is known. In addition we obtain formulas for the small J-functions of weighted projective complete intersections satisfying a combinatorial condition; this condition naturally singles out the class of orbifolds with terminal singularities.     

Block-Coordinate Gradient Descent Method for?Linearly Constrained Nonsmooth Separable Optimization

We consider the problem of minimizing the weighted sum of a smooth function f and a convex function P of n real variables subject to m linear equality constraints. We propose a block-coordinate gradient descent method for solving this problem, with the coordinate block chosen by a Gauss-Southwell-q rule based on sufficient predicted descent. We establish global convergence to first-order stationarity for this method and, under a local error bound assumption, linear rate of convergence. If f is convex with Lipschitz continuous gradient, then the method terminates in O(n ²/ε) iterations with an ε-optimal solution. If P is separable, then the Gauss-Southwell-q rule is implementable in O(n) operations when m=1 and in O(n ²) operations when m>1. In the special case of support vector machines training, for which f is convex quadratic, P is separable, and m=1, this complexity bound is comparable to the best known bound for decomposition methods. If f is convex, then, by gradually reducing the weight on P to zero, the method can be adapted to solve the bilevel problem of minimizing P over the set of minima of f+δ _X , where X denotes the closure of the feasible set. This has application in the least 1-norm solution of maximum-likelihood estimation. This research was supported by the National Science Foundation, Grant No. DMS-0511283.     

A hybrid genetic local search algorithm for the permutation flowshop scheduling problem

Traditionally, the permutation flowshop scheduling problem (PFSP) was with the criterion of minimizing makespan. The permutation flowshop scheduling problem to minimize the total flowtime has attracted more attention from researchers in recent years. In this paper, a hybrid genetic local search algorithm is proposed to solve this problem with each of both criteria. The proposed algorithm hybridizes the genetic algorithm and a novel local search scheme that combines two local search methods: the Insertion Search (IS) and the Insertion Search with Cut-and-Repair (ISCR). It employs the genetic algorithm to do the global search and two local search methods to do the local search. Two local search methods play different roles in the search process. The Insertion Search is responsible for searching a small neighborhood while the Insertion Search with Cut-and-Repair is responsible for searching a large neighborhood. Furthermore, the orthogonal-array-based crossover operator is designed to enhance the GA’s capability of intensification. The experimental results show the advantage of combining the two local search methods. The performance of the proposed hybrid genetic algorithm is very competitive. For the PFSP with the total flowtime criterion, it improved 66 out of the 90 current best solutions reported in the literature in short-term search and it also improved all the 20 current best solutions reported in the literature in long-term search. For the PFSP with the makespan criterion, the proposed algorithm also outperforms the other three methods recently reported in the literature.     

Extracting informative variables in the validation of two-group causal relationship

The validation of causal relationship between two groups of multivariate time series data often requires the precedence knowledge of all variables. However, in practice one finds that some variables may be negligible in describing the underlying causal structure. In this article we provide an explicit definition of “non-informative variables” in a two-group causal relationship and introduce various automatic computer-search algorithms that can be utilized to extract informative variables based on a hypothesis testing procedure. The result allows us to represent a simplified causal relationship by using minimum possible information on two groups of variables.     

Note on Characterization of Projective Spaces

We prove a numerical characterization of ?ⁿ for varieties with at worst isolated local complete intersection quotient singularities. In dimension 3, we prove such a numerical characterization of ?³ for normal ?-Gorenstein projective varieties.     

Maintenance outsourcing coordination with risk-averse contractors

Under a maintenance outsourcing contract, an external contractor receives a fixed payment from a manufacturer for periodically performing preventive maintenance and for performing minimal repairs whenever process failures occur. If the contractor’s maintenance policy results in a process uptime above a target level specified in the contract, the contractor receives a bonus payment based on the difference between the uptime and the target levels. We study the optimal designs of maintenance outsourcing contracts for achieving channel coordination when the contractor is risk averse towards uncertain repair costs caused by process failures. We find cases in which channel coordination cannot be achieved because of the contractor’s risk preference. Furthermore, the contractor’s risk preference may make channel coordination more difficult or easier, depending on the parameters considered in the model.     

Some Methods Based on the D-Gap Function for Solving Monotone Variational Inequalities

The D-gap function has been useful in developing unconstrained descent methods for solving strongly monotone variational inequality problems. We show that the D-gap function has certain properties that are useful also for monotone variational inequality problems with bounded feasible set. Accordingly, we develop two unconstrained methods based on them that are similar in spirit to a feasible method of Zhu and Marcotte based on the regularized-gap function. We further discuss a third method based on applying the D-gap function to a regularized problem. Preliminary numerical experience is also reported.     

Nearest q-Flat to m Points

Recently, Bradley and Mangasarian studied the problem of finding the nearest plane to m given points in ⁿ in the least square sense. They showed that the problem reduces to finding the least eigenvalue and associated eigenvector of a certain n×n symmetric positive-semidefinite matrix. We extend this result to the general problem of finding the nearest q-flat to m points, with 0qn–1.