The results of ab initio density functional theory calculations of molecular physisorption on a number of different adsorption sites on a graphene sheet and on a (10, 0) single walled carbon nanotube are discussed. Both the Vosko-Wilk-Nusair (VWN) local density approximation (LDA) functional and the Perdew-Wang (PW91) generalized gradient approximation (GGA) functional were employed in calculat...

The two most successful methods of estimating the distribution of NMR relaxation times from two dimensional data are firstly a data compression stage followed by application of the Butler-Reeds-Dawson (BRD) algorithm, and secondly a primal dual interior point method using a preconditioned conjugate gradient (PCG). Both of these methods have been presented in the literature as requiring a trunca...

We consider the solution of large-scale nonlinear algebraic Hermitian eigenproblems of the form T (λ)v = 0 that admit a variational characterization of eigenvalues. These problems arise in a variety of applications and are generalizations of linear Hermitian eigenproblems Av=λBv. In this paper, we propose a Preconditioned Locally Minimal Residual (PLMR) method for efficiently computing interior...

We are concerned with the computation of electronic and optical properties of quantum dots. Using the Energy SCAN (ESCAN) method with empirical pseudopotentials, we compute interior eigenstates around the band gap which determine their properties. Numerically, this interior Hermitian eigenvalue problem poses several challenges, both with respect to accuracy and efficiency. Using these criteria,...

We investigate a variety of connections between the projection dynamic and the replicator dynamic. At interior population states, the standard microfoundations for the replicator dynamic can be converted into foundations for the projection dynamic by replacing imitation of opponents with “revision driven by insecurity” and direct choice of alternative strategies. Both dynamics satisfy a conditi...

In volume rendering it is very difficult to simultaneously visualize interior and exterior structures while preserving clear shape cues. Very transparent transfer functions produce cluttered images with many overlapping structures, while clipping techniques completely remove possibly important context information. In this paper we present a new model for volume rendering, inspired by techniques...

The dynamics of n-dimensional Lotka–Volterra equations having an invariant hyperplane is investigated herein. There exists a fundamental difference between the evenand the odd-dimensional case. For even dimensions the dynamics are generated by a Hamiltonian system with respect to an appropriately chosen Poisson structure. For odd dimensions the dynamics are Hamiltonian if there is a continuum o...

Despite the efficiency shown by interior-point methods in large-scale linear programming, they usually perform poorly when applied to multicommodity flow problems. The new specialized interior-point algorithm presented here overcomes this drawback. This specialization uses both a preconditioned conjugate gradient solver and a sparse Cholesky factorization to solve a linear system of equations a...

This paper proposes a novel active noise control (ANC) approach that uses an IIR filter and neural network techniques to effectively reduce interior noise. We construct a multiple-channel IIR filter module which is a linearly augmented framework with a generic IIR model to generate a primary control signal. A three-layer perceptron neural network is employed for establishing a secondary-path mo...

Let f:Rn→R, n≥2, be a real analytic function. In this paper we study the stable set of gradient flow x˙=∇f(x) at critical point f. particular present simple topological conditions which imply that contains an infinite family trajectories, or has non-empty interior.