Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network

The alternate combinational approach of genetic algorithm and neural network (AGANN) has been presented to correct the systematic error of the density functional theory (DFT) calculation. It treats the DFT as a black box and models the error through external statistical information. As a demonstration, the AGANN method has been applied in the correction of the lattice energies from the DFT calculation for 72 metal halides and hydrides. Through the AGANN correction, the mean absolute value of the relative errors of the calculated lattice energies to the experimental values decreases from 4.93% to 1.20% in the testing set. For comparison, the neural network approach reduces the mean value to 2.56%. And for the common combinational approach of genetic algorithm and neural network, the value drops to 2.15%. The multiple linear regression method almost has no correction effect here.

Application of the Conjugate Gradient Optimization Algorithm of Neural Network on Laser Machining

在应用激光技术加工复杂曲面时,通常以采样点集为插值点来建立曲面函数,然后实现曲面上任意坐标点的精确定位。人工神经网络的BP算法能实现函数插值,但计算精度偏低,往往达不到插值精确要求,造成较大的加工误差。提出人工神经网络的共轭梯度最优化插值新算法,并通过实例仿真,证明了这种曲面精确定位方法的可行性,从而为激光加工的三维精确定位提供了一种良好解决方案。这种方法已经应用在实际中。

Simulating shock to detonation transition: Algorithm and results

An algorithm based on flux-corrected transport and the Lagrangian finite element method is presented for solving the problem of shock dynamics. It is verified through the model problem of one-dimensional strain elastoplastic shock wave propagation that the algorithm leads to stable, non-oscillatory results. Shock initiation and detonation wave propagation is simulated using the algorithm, and some interesting results are obtained. (C) 1999 Academic Press.

Ancient Chinese algorithm: The Ying Buzu Shu (method of surplus and deficiency) vs Newton iteration method

Air exploratory discussion of an ancient Chinese algorithm, the Ying Buzu Shu, in about 2nd century BC, known as the rule of double false position in the West is given. In addition to pointing out that the rule of double false position is actually a translation version of the ancient Chinese algorithm, a comparison with well-known Newton iteration method is also made. If derivative is introduced, the ancient Chinese algorithm reduces to the Newton method. A modification of the ancient Chinese algorithm is also proposed, and some of applications to nonlinear oscillators are illustrated.

Composite materials dynamic fracture studies by generalized Shmuely difference algorithm

The generalized Shmuely Difference Algorithm (GSDA) is presented here to analyze the dynamic fracture performance of orthogonal-anisotropic composite materials, such as glass fibre reinforced phenolplast. The difference recurrence Formulae and boundary condition difference extrapolation formulae are derived and programmed. The dynamic stress intensity factors (DSIF) of the isotropic and anisotropic centrally cracked plates are computed respectively using GSDA and compared with that published previously. GSDA is proved effective and reliable. Copyright (C) 1996 Elsevier Science Ltd.

Analytical Methods of Residual Strength in Injecting Water Pipeline

In this paper, common criterions about residual strength evaluation at home and abroad are generalized and seven methods are acquired, namely ASME-B31G, DM, Wes-2805-97, CVDA-84, Burdekin, Irwin and J integral methods. BP neural network are Combined with Genetic Algorithm (GA) named by modified BP-GA methods to successfully predict residual strength and critical pressure of injecting water, corrosion pipelines. Examples are shown that calculation results of every kind of method have great difference and calculating values of Wes-2805-97 criterion, ASME-B31G criterion, CVDA-84 criterion and Irwin fracture mechanics model are conservative and higher than, those of J integral methods while calculating values of Burdiken model and DM fracture mechanics model are dangerous and less than those of J integral methods and calculating values of modified BP-GA methods are close and moderate to those of J integral methods. Therefore modified BP-GA methods and J integral methods are considered better methods to calculate residual strength and critical pressure of injecting water corrosion pipelines

An algorithm for coarse particle sedimentation simulation by Stokesian dynamics

Coarse Particle sedimentation is studied by using an algorithm with no adjustable parameters based on stokesian dynamics. Only inter-particle interactions of hydrodynamic force and gravity are considered. The sedimentation of a simple cubic array of spheres is used to verify the computational results. The scaling and parallelism with OpenMP of the method are presented. Random suspension sedimentation is investigated with Mont Carlo simulation. The computational results are shown in good agreement with experimental fitting at the lower computational cost of O(N In N).

A scheme for multiple sequences alignment optimization-an improvement based on family representative mechanics features

As a basic tool of modern biology, sequence alignment can provide us useful information in fold, function, and active site of protein. For many cases, the increased quality of sequence alignment means a better performance. The motivation of present work is to increase ability of the existing scoring scheme/algorithm by considering residue–residue correlations better. Based on a coarse-grained approach, the hydrophobic force between each pair of residues is written out from protein sequence. It results in the construction of an intramolecular hydrophobic force network that describes the whole residue–residue interactions of each protein molecule, and characterizes protein's biological properties in the hydrophobic aspect. A former work has suggested that such network can characterize the top weighted feature regarding hydrophobicity. Moreover, for each homologous protein of a family, the corresponding network shares some common and representative family characters that eventually govern the conservation of biological properties during protein evolution. In present work, we score such family representative characters of a protein by the deviation of its intramolecular hydrophobic force network from that of background. Such score can assist the existing scoring schemes/algorithms, and boost up the ability of multiple sequences alignment, e.g. achieving a prominent increase (50%) in searching the structurally alike residue segments at a low identity level. As the theoretical basis is different, the present scheme can assist most existing algorithms, and improve their efficiency remarkably.

Algorithm for simulating fracture processes in concrete by lattice modeling

To simulate fracture behaviors in concrete more realistically, a theoretical analysis on the potential question in the quasi-static method is presented, then a novel algorithm is proposed which takes into account the inertia effect due to unstable crack propagation and meanwhile requests much lower computational efforts than purely dynamic method. The inertia effect due to load increasing becomes less important and can be ignored with the loading rate decreasing, but the inertia effect due to unstable crack propagation remains considerable no matter how low the loading rate is. Therefore, results may become questionable if a fracture process including unstable cracking is simulated by the quasi-static procedure excluding completely inertia effects. However, it requires much higher computational effort to simulate experiments with not very high loading rates by the dynamic method. In this investigation which can be taken as a natural continuation, the potential question of quasi-static method is analyzed based on the dynamic equations of motion. One solution to this question is the new algorithm mentioned above. Numerical examples are provided by the generalized beam (GB) lattice model to show both fracture processes under different loading rates and capability of the new algorithm.

An Integrated Evolutionary Algorithm for Expensive Global Optimization

We propose an integrated algorithm named low dimensional simplex evolution extension (LDSEE) for expensive global optimization in which only a very limited number of function evaluations is allowed. The new algorithm accelerates an existing global optimization, low dimensional simplex evolution (LDSE), by using radial basis function (RBF) interpolation and tabu search. Different from other expensive global optimization methods, LDSEE integrates the RBF interpolation and tabu search with the LDSE algorithm rather than just calling existing global optimization algorithms as subroutines. As a result, it can keep a good balance between the model approximation and the global search. Meanwhile it is self-contained. It does not rely on other GO algorithms and is very easy to use. Numerical results show that it is a competitive alternative for expensive global optimization.

A block SPP algorithm for multidimensional tridiagonal equations with optimal message vector length

A parallel strategy for solving multidimensional tridiagonal equations is investigated in this paper. We present in detail an improved version of single parallel partition (SPP) algorithm in conjunction with message vectorization, which aggregates several communication messages into one to reduce the communication cost. We show the resulting block SPP can achieve good speedup for a wide range of message vector length (MVL), especially when the number of grid points in the divided direction is large. Instead of only using the largest possible MVL, we adopt numerical tests and modeling analysis to determine an optimal MVL so that significant improvement in speedup can be obtained.

On optimal message vector length for block single parallel partition algorithm in a three-dimensional ADI solver

It has long been recognized that many direct parallel tridiagonal solvers are only efficient for solving a single tridiagonal equation of large sizes, and they become inefficient when naively used in a three-dimensional ADI solver. In order to improve the parallel efficiency of an ADI solver using a direct parallel solver, we implement the single parallel partition (SPP) algorithm in conjunction with message vectorization, which aggregates several communication messages into one to reduce the communication costs. The measured performances show that the longest allowable message vector length (MVL) is not necessarily the best choice. To understand this observation and optimize the performance, we propose an improved model that takes the cache effect into consideration. The optimal MVL for achieving the best performance is shown to depend on number of processors and grid sizes. Similar dependence of the optimal MVL is also found for the popular block pipelined method.

Designing superresolution optical pupil filter with constrained global optimization algorithm

In this paper, a new method for designing three-zone optical pupil filter is presented. The phase-only optical pupil filter and the amplitude-only optical pupil filters were designed. The first kind of pupil for optical data storage can increase the transverse resolution. The second kind of pupil filter can increase the axial and transverse resolution at the same time, which is applicable in three-dimension imaging in confocal microscopy. (C) 2007 Elsevier GmbH. All rights reserved.

Optimization of single attosecond x-ray pulses by genetic algorithm control of the chirp and initial phase of 5 fs laser pulses

We show that the peak intensity of single attosecond x-ray pulses is enhanced by 1 or 2 orders of magnitude, the pulse duration is greatly compressed, and the optimal propagation distance is shortened by genetic algorithm optimization of the chirp and initial phase of 5 fs laser pulses. However, as the laser intensity increases, more efficient nonadiabatic self-phase matching can lead to a dramatically enhanced harmonic yield, and the efficiency of optimization decreases in the enhancement and compression of the generated attosecond pulses. (c) 2006 Optical Society of America.

Near-field x-ray phase contrast imaging and phase retrieval algorithm

Theoretical analyses of x-ray diffraction phase contrast imaging and near field phase retrieval method are presented. A new variant of the near field intensity distribution is derived with the optimal phase imaging distance and spatial frequency of object taken into account. Numerical examples of phase retrieval using simulated data are also given. On the above basis, the influence of detecting distance and polychroism of radiation on the phase contrast image and the retrieved phase distribution are discussed. The present results should be useful in the practical application of in-line phase contrast imaging.