Double time window targeting technique: Real-time DMRG dynamics in the Pariser-Parr-Pople model

We present a generalized adaptive time-dependent density matrix renormalization-group (DMRG) scheme, called the double time window targeting (DTWT) technique, which gives accurate results with nominal computational resources, within reasonable computational time. This procedure originates from the amalgamation of the features of pace keeping DMRG algorithm, first proposed by Luo et al. [Phys. Rev. Lett. 91, 049701 (2003)] and the time-step targeting algorithm by Feiguin and White [Phys. Rev. B 72, 020404 (2005)]. Using the DTWT technique, we study the phenomena of spin-charge separation in conjugated polymers (materials for molecular electronics an spintronics), which have long-range electron-electron interactions and belong to the class of strongly correlated low-dimensional many-body systems. The issue of real-time dynamics within the Pariser-Parr-Pople (PPP) model which includes long-range electron correlations has not been addressed in the literature so far. The present study on PPP chains has revealed that, (i) long-range electron correlations enable both the charge and spin degree of freedom of the electron, to propagate faster in the PPP model compared to Hubbard model, (ii) for standard parameters of the PPP model as applied to conjugated polymers, the charge velocity is almost twice that of the spin velocity, and (iii) the simplistic interpretation of long-range correlations by merely renormalizing the U value of the Hubbard model fails to explain the dynamics of doped holes/electrons in the PPP model.

A Novel Operator-Splitting Technique for One-Dimensional Laminar Premixed Flames

This paper is concerned the calculation of flame structure of one-dimensional laminar premixed flames using the technique of operator-splitting. The technique utilizes an explicit method of solution with one step Euler for chemistry and a novel probabilistic scheme for diffusion. The relationship between diffusion phenomenon and Gauss-Markoff process is exploited to obtain an unconditionally stable explicit difference scheme for diffusion. The method has been applied to (a) a model problem, (b) hydrazine decomposition, (c) a hydrogen-oxygen system with 28 reactions with constant Dρ 2 approximation, and (d) a hydrogen-oxygen system (28 reactions) with trace diffusion approximation. Certain interesting aspects of behaviour of the solution with non-unity Lewis number are brought out in the case of hydrazine flame. The results of computation in the most complex case are shown to compare very favourably with those of Warnatz, both in terms of accuracy of results as well as computational time, thus showing that explicit methods can be effective in flame computations. Also computations using the Gear-Hindmarsh for chemistry and the present approach for diffusion have been carried out and comparison of the two methods is presented.

Negotiation schemes for multi-agent cooperative search

Because of limited sensor and communication ranges, designing efficient mechanisms for cooperative tasks is difficult. In this article, several negotiation schemes for multiple agents performing a cooperative task are presented. The negotiation schemes provide suboptimal solutions, but have attractive features of fast decision-making, and scalability to large number of agents without increasing the complexity of the algorithm. A software agent architecture of the decision-making process is also presented. The effect of the magnitude of information flow during the negotiation process is studied by using different models of the negotiation scheme. The performance of the various negotiation schemes, using different information structures, is studied based on the uncertainty reduction achieved for a specified number of search steps. The negotiation schemes perform comparable to that of optimal strategy in terms of uncertainty reduction and also require very low computational time, similar to 7 per cent to that of optimal strategy. Finally, analysis on computational and communication requirement for the negotiation schemes is carried out.

Text localization and extraction from complex gray images

We propose two texture-based approaches, one involving Gabor filters and the other employing log-polar wavelets, for separating text from non-text elements in a document image. Both the proposed algorithms compute local energy at some information-rich points, which are marked by Harris' corner detector. The advantage of this approach is that the algorithm calculates the local energy at selected points and not throughout the image, thus saving a lot of computational time. The algorithm has been tested on a large set of scanned text pages and the results have been seen to be better than the results from the existing algorithms. Among the proposed schemes, the Gabor filter based scheme marginally outperforms the wavelet based scheme.

Analysis of edge delaminations in laminates through combined use of quasi-three-dimensional, eight-noded, two-noded and transition elements

The use of appropriate finite elements in different regions of a stressed solid can be expected to be economical in computing its stress response. This concept is exploited here in studying stresses near free edges in laminated coupons. The well known free edge problem of [0/90], symmetric laminate is considered to illustrate the application of the concept. The laminate is modelled as a combination of three distinct regions. Quasi-three-dimensional eight-noded quadrilateral isoparametric elements (Q3D8) are used at and near the free edge of the laminate and two-noded line elements (Q3D2) are used in the region away from the free edge. A transition element (Q3DT) provides a smooth inter-phase zone between the two regions. Significant reduction in the problem size and hence in the computational time and cost have been achieved at almost no loss of accuracy.

A real transformation for modal analysis of flexible damped spacecraft

Modal approach is widely used for the analysis of dynamics of flexible structures. However, space analysts yet lack an intimate modal analysis of current spacecraft which are rich with flexibility and possess both structural and discrete damping. Mathematical modeling of such spacecraft incapacitates the existing real transformation procedure, for it cannot include discrete damping, demands uncomputable inversion of a modal matrix inaccessible due to its overwhelming size and does not permit truncation. On the other hand, complex transformation techniques entail more computational time and cannot handle structural damping. This paper presents a real transformation strategy which averts inversion of the associated real transformation matrix, allows truncation and accommodates both forms of damping simultaneously. This is accomplished by establishing a key relation between the real transformation matrix and its adjoint. The relation permits truncation of the matrices and leads to uncoupled pairs of coupled first order equations which contain a number of adjoint eigenvectors. Finally these pairs are solved to obtain a literal modal response of forced gyroscopic damped flexibile systems at arbitrary initial conditions.

Fractal boundaries of basin of attraction of Newton-Raphson method in helicopter trim

A key problem in helicopter aeroelastic analysis is the enormous computational time required for a numerical solution of the nonlinear system of algebraic equations required for trim, particularly when free wake models are used. Trim requires calculation of the main rotor and tail rotor controls and the vehicle attitude which leads to the six steady forces and moments about the helicopter center of gravity to be zero. An appropriate initial estimate of the trim state is needed for successful helicopter trim. This study aims to determine the control inputs that can have considerable effect on the convergence of trim solution in the aeroelastic analysis of helicopter rotors by investigating the basin of attraction of the nonlinear equations (set of initial guess points from which the nonlinear equations converge). It is illustrated that the three main rotor pitch controls of collective pitch, longitudinal cyclic pitch and lateral cyclic pitch have a significant contribution to the convergence of the trim solution. Trajectories of the Newton iterates are shown and some ideas for accelerating the convergence of a trim solution in the aeroelastic analysis of helicopters are proposed. It is found that the basins of attraction can have fractal boundaries. (C) 2010 Elsevier Ltd. All rights reserved.

High accuracy curve fits for chirality, length and diameter dependent initial modulus of single walled carbon nanotubes

Many previous studies regarding the estimation of mechanical properties of single walled carbon nanotubes (SWCNTs) report that, the modulus of SWCNTs is chirality, length and diameter dependent. Here, this dependence is quantitatively described in terms of high accuracy curve fit equations. These equations allow us to estimate the modulus of long SWCNTs (lengths of about 100-120 nm) if the value at the prescribed low lengths (lengths of about 5-10 nm) is known. This is supposed to save huge computational time and expense. Also, based on the observed length dependent behavior of SWCNT initial modulus, we predict that, SWCNT mechanical properties such as Young's modulus, secant modulus, maximum tensile strength, failure strength, maximum tensile strain and failure strain might also exhibit the length dependent behavior along with chirality and length dependence. (C) 2010 Elsevier B.V. All rights reserved.

Accelerated gradient based diffuse optical tomographic image reconstruction

Purpose: Fast reconstruction of interior optical parameter distribution using a new approach called Broyden-based model iterative image reconstruction (BMOBIIR) and adjoint Broyden-based MOBIIR (ABMOBIIR) of a tissue and a tissue mimicking phantom from boundary measurement data in diffuse optical tomography (DOT). Methods: DOT is a nonlinear and ill-posed inverse problem. Newton-based MOBIIR algorithm, which is generally used, requires repeated evaluation of the Jacobian which consumes bulk of the computation time for reconstruction. In this study, we propose a Broyden approach-based accelerated scheme for Jacobian computation and it is combined with conjugate gradient scheme (CGS) for fast reconstruction. The method makes explicit use of secant and adjoint information that can be obtained from forward solution of the diffusion equation. This approach reduces the computational time many fold by approximating the system Jacobian successively through low-rank updates. Results: Simulation studies have been carried out with single as well as multiple inhomogeneities. Algorithms are validated using an experimental study carried out on a pork tissue with fat acting as an inhomogeneity. The results obtained through the proposed BMOBIIR and ABMOBIIR approaches are compared with those of Newton-based MOBIIR algorithm. The mean squared error and execution time are used as metrics for comparing the results of reconstruction. Conclusions: We have shown through experimental and simulation studies that Broyden-based MOBIIR and adjoint Broyden-based methods are capable of reconstructing single as well as multiple inhomogeneities in tissue and a tissue-mimicking phantom. Broyden MOBIIR and adjoint Broyden MOBIIR methods are computationally simple and they result in much faster implementations because they avoid direct evaluation of Jacobian. The image reconstructions have been carried out with different initial values using Newton, Broyden, and adjoint Broyden approaches. These algorithms work well when the initial guess is close to the true solution. However, when initial guess is far away from true solution, Newton-based MOBIIR gives better reconstructed images. The proposed methods are found to be stable with noisy measurement data. (C) 2011 American Association of Physicists in Medicine. DOI: 10.1118/1.3531572]

Heuristic algorithms for scheduling of a batch processor in automobile gear manufacturing

In this paper we address a scheduling problem for minimising total weighted tardiness. The motivation for the paper comes from the automobile gear manufacturing process. We consider the bottleneck operation of heat treatment stage of gear manufacturing. Real life scenarios like unequal release times, incompatible job families, non-identical job sizes and allowance for job splitting have been considered. A mathematical model taking into account dynamic starting conditions has been developed. Due to the NP-hard nature of the problem, a few heuristic algorithms have been proposed. The performance of the proposed heuristic algorithms is evaluated: (a) in comparison with optimal solution for small size problem instances, and (b) in comparison with `estimated optimal solution' for large size problem instances. Extensive computational analyses reveal that the proposed heuristic algorithms are capable of consistently obtaining near-optimal solutions (that is, statistically estimated one) in very reasonable computational time.

An Efficient Random Walk Strategy for Sampling Based Robot Motion Planners

Sampling based planners have been successful in path planning of robots with many degrees of freedom, but still remains ineffective when the configuration space has a narrow passage. We present a new technique based on a random walk strategy to generate samples in narrow regions quickly, thus improving efficiency of Probabilistic Roadmap Planners. The algorithm substantially reduces instances of collision checking and thereby decreases computational time. The method is powerful even for cases where the structure of the narrow passage is not known, thus giving significant improvement over other known methods.

Improving the convergence rate of the inverse iteration method

Solution of generalized eigenproblem, K phi = lambda M phi, by the classical inverse iteration method exhibits slow convergence for some eigenproblems. In this paper, a modified inverse iteration algorithm is presented for improving the convergence rate. At every iteration, an optimal linear combination of the latest and the preceding iteration vectors is used as the input vector for the next iteration. The effectiveness of the proposed algorithm is demonstrated for three typical eigenproblems, i.e. eigenproblems with distinct, close and repeated eigenvalues. The algorithm yields 29, 96 and 23% savings in computational time, respectively, for these problems. The algorithm is simple and easy to implement, and this renders the algorithm even more attractive.

PRUNE and PROBE-two modular web services for protein-protein docking

The protein-protein docking programs typically perform four major tasks: (i) generation of docking poses, (ii) selecting a subset of poses, (iii) their structural refinement and (iv) scoring, ranking for the final assessment of the true quaternary structure. Although the tasks can be integrated or performed in a serial order, they are by nature modular, allowing an opportunity to substitute one algorithm with another. We have implemented two modular web services, (i) PRUNE: to select a subset of docking poses generated during sampling search (http://pallab.serc.iisc.ernet.in/prune) and (ii) PROBE: to refine, score and rank them (http://pallab.serc.iisc.ernet.in/probe). The former uses a new interface area based edge-scoring function to eliminate > 95% of the poses generated during docking search. In contrast to other multi-parameter-based screening functions, this single parameter based elimination reduces the computational time significantly, in addition to increasing the chances of selecting native-like models in the top rank list. The PROBE server performs ranking of pruned poses, after structure refinement and scoring using a regression model for geometric compatibility, and normalized interaction energy. While web-service similar to PROBE is infrequent, no web-service akin to PRUNE has been described before. Both the servers are publicly accessible and free for use.

Modified kinetic flux vector splitting (m-KFVS) method for compressible flows

To resolve many flow features accurately, like accurate capture of suction peak in subsonic flows and crisp shocks in flows with discontinuities, to minimise the loss in stagnation pressure in isentropic flows or even flow separation in viscous flows require an accurate and low dissipative numerical scheme. The first order kinetic flux vector splitting (KFVS) method has been found to be very robust but suffers from the problem of having much more numerical diffusion than required, resulting in inaccurate computation of the above flow features. However, numerical dissipation can be reduced by refining the grid or by using higher order kinetic schemes. In flows with strong shock waves, the higher order schemes require limiters, which reduce the local order of accuracy to first order, resulting in degradation of flow features in many cases. Further, these schemes require more points in the stencil and hence consume more computational time and memory. In this paper, we present a low dissipative modified KFVS (m-KFVS) method which leads to improved splitting of inviscid fluxes. The m-KFVS method captures the above flow features more accurately compared to first order KFVS and the results are comparable to second order accurate KFVS method, by still using the first order stencil. (C) 2011 Elsevier Ltd. All rights reserved.

Steady compressible flow of cohesionless granular materials through a wedge-shaped bunker

A continuum model based on the critical-state theory of soil mechanics is used to generate stress, density, and velocity profiles, and to compute discharge rates for the flow of granular material in a mass flow bunker. The bin–hopper transition region is idealized as a shock across which all the variables change discontinuously. Comparison with the work of Michalowski (1987) shows that his experimentally determined rupture layer lies between his prediction and that of the present theory. However, it resembles the former more closely. The conventional condition involving a traction-free surface at the hopper exit is abandoned in favour of an exit shock below which the material falls vertically with zero frictional stress. The basic equations, which are not classifiable under any of the standard types, require excessive computational time. This problem is alleviated by the introduction of the Mohr–Coulomb approximation (MCA). The stress, density, and velocity profiles obtained by integration of the MCA converge to asymptotic fields on moving down the hopper. Expressions for these fields are derived by a perturbation method. Computational difficulties are encountered for bunkers with wall angles θw [gt-or-equal, slanted] 15° these are overcome by altering the initial conditions. Predicted discharge rates lie significantly below the measured values of Nguyen et al. (1980), ranging from 38% at θw = 15° to 59% at θw = 32°. The poor prediction appears to be largely due to the exit condition used here. Paradoxically, incompressible discharge rates lie closer to the measured values. An approximate semi-analytical expression for the discharge rate is obtained, which predicts values within 9% of the exact (numerical) ones in the compressible case, and 11% in the incompressible case. The approximate analysis also suggests that inclusion of density variation decreases the discharge rate. This is borne out by the exact (numerical) results – for the parameter values investigated, the compressible discharge rate is about 10% lower than the incompressible value. A preliminary comparison of the predicted density profiles with the measurements of Fickie et al. (1989) shows that the material within the hopper dilates more strongly than predicted. Surprisingly, just below the exit slot, there is good agreement between theory and experiment.