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Digital fringe projection profilometry based on phase-shifting technology is a reliable method for complex shape measurement, and the phase is one of the most important factors affecting measurement accuracy. The calculation of the absolute phase depends on the calculation of the wrapped phase and encoding technology. In this paper, a technique of obtaining the absolute phase of multi-frequency heterodyne fringe images using the Hilbert transform is presented. Since the wrapped phase can be calculated from only one fringe image of each frequency, the method does not need phase-shifting. The absolute phase can be obtained from the wrapped phase by applying the heterodyne method. The measurement time and computational complexity are dramatically reduced, the measurement efficiency is greatly improved, and this benefit from the number of images is greatly reduced. The experimental results show that the method presented in this paper performs well in the application, and the accuracy is no different from that of the phase-shifting method while the efficiency is greatly improved. [ABSTRACT FROM AUTHOR]

The template matching method has been widely utilized in the defect detection of wafer surfaces. However, the traditional matching approaches are limited by illumination, noise, and deformation, which cannot meet the requirements of accuracy and robustness. In this paper, a novel multiple targets localization method, named Normalized Cross-correlation Adaptive Variable Step-Size Dynamic Template (NCC-AVSSDT) matching, is proposed to improve the accuracy and efficiency of image localization, which combines the advantages of NCC and AVSSDT. The AVSSDT method is utilized to dynamically adjust the scanning step size based on the NCC matching coefficients. This approach optimizes the scanning process, accelerating convergence toward the optimal matching position. Experimental results verify the accuracy and robustness of the proposed method under different conditions, especially when dealing with rotational variations and variations in noise textures. Therefore, NCC-AVSSDT can be used to perform multiple targets localization of chip image in nearly real-time. Three experiment types were used for comprehensive evaluations, including multiple targets, noise, and rotation angles. Experimental results show that NCC-AVSSDT is much better than the sequential similarity detection algorithm and mean absolute deviation methods in terms of multiple targets (0.667 vs 0.811 s, 0.832 s) and success rate (100% vs 35%, 20%). [ABSTRACT FROM AUTHOR]

This paper presents a novel approach—an efficient closed-form approximation iterative fitting algorithm based on laser absorption spectra. Through this closed-form approximation iterative fitting, key parameters such as peak value, spectral line width, and normalized signal area serve as indicators for iteration completion, improving the speed without compromising accuracy. Furthermore, it employs the spectral signal of n cycles as a window for further processing, minimizing external interference. The results show that the proposed method averages 9.75 iterations, while the Levenberg–Marquardt fitting method averages 60.17 iterations. The average iteration time for the proposed method is 588.83 ms, a substantial 81.7% reduction compared to the 3210.5 ms required by the Levenberg–Marquardt fitting. These results decisively demonstrate the efficacy of the proposed method in reducing iteration time and enhancing measurement precision. [ABSTRACT FROM AUTHOR]

After the service provider temporarily selects the required edge nodes based on social and storage capabilities, application execution causes the edge nodes to cache part of the application data. Therefore, offloading part of the application computing tasks to the selected edge nodes can effectively improve application execution performance. However, in cases where the resources of user's IoT devices are insufficient, tasks can be further offloaded to traditional edge servers or even to the cloud to maximize application execution efficiency. In this paper, the entire uninstall utility is modeled as a weighted sum of task completion time and energy consumption. Under the premise of considering users' preferences for completion time and energy consumption, a game-based uninstallation algorithm is proposed. The algorithm performs uninstallation by optimizing the uninstallation decision. Based on user preferences, the total system overhead is relatively small. The subsequent simulation experiments show that the algorithm can reduce system overhead on the basis of satisfying user preferences and has relatively good adaptability. [ABSTRACT FROM AUTHOR]

The focus of this paper is on the main challenges in brain-computer interface transfer learning: how to address data characteristic length and the source domain sample selection problems caused by individual differences. To overcome the negative migration that results from feature length, we propose a migration algorithm based on mutual information transfer (MIT), which selects effective features by calculating the entropy value of the probability distribution and conditional distribution, thereby reducing negative migration and improving learning efficiency. Source domain participants who differ too much from the target domain distribution can affect the overall classification performance. On the basis of MIT, we propose the Pearson correlation coefficient source domain automatic selection algorithm (PDAS algorithm). The PDAS algorithm can automatically select the appropriate source domain participants according to the target domain distribution, which reduces the negative migration of participant data among the source domain participants, improves experimental accuracy, and greatly reduces training time. The two proposed algorithms were tested offline and online on two public datasets, and the results were compared with those from existing advanced algorithms. The experimental results showed that the MIT algorithm and the MIT + PDAS algorithm had obvious advantages., (© 2024 Author(s). Published under an exclusive license by AIP Publishing.)

Most models of quantum neural networks are optimized based on gradient descent, and like classical neural networks, gradient descent suffers from the barren plateau phenomenon, which reduces the effectiveness of optimization. Therefore, this paper establishes a new QNN model, the optimization process adopts efficient quantum particle swarm optimization, and tentatively adds a quantum activation circuit to our QNN model. Our model will inherit the superposition property of quantum and the random search property of quantum particle swarm. Simulation experiments on some classification data show that the model proposed in this paper has higher classification performance than the gradient descent-based QNN. [ABSTRACT FROM AUTHOR]

Aquaculture presents itself as one of the most rapidly developing means of sustainable production of animal protein to feed ever-growing populations. Recirculating aquaculture systems offer higher control and fewer inconveniences than traditional systems, making them an attractive option for fish production. Although the sector's digitalization is in its early stages, its application should increase its rentability while conserving the environment. This paper aims to promote the sector's evolution by assessing parameter importance in mortality with tree-based machine learning models, verifying the method's natural robustness and how it compares to a specially devised one, and at the same time evaluating the concept's relevance in predicting categorical mortality values. In particular, to better understand the aquaculture production process through a systematic data evaluation, an exploration based on real-time data acquisition is fully needed. Moreover, algorithm robustness is a key ingredient in this application since measurements are greatly affected by errors. This invalidates the application of traditional machine learning methods, where models are sensitive to production data variations and sensor noise. The study found the parameters that play relevant roles in the production phases, such as pH and nitrate concentration. While the obtained predictive metrics are still sub-optimal, further enhancements could be achieved through rigorous analysis of feature engineering, fine-tuning model hyperparameters, and exploring more advanced algorithms. Additionally, incorporating larger and more diverse datasets, refining data pre-processing techniques, and iteratively optimizing the model architecture may contribute to significant improvements in predictive performance. Despite that, the impact costs of using adjusted machine learning metrics are clear, as are the importance of data rounding in pre-processing and directions for improvement regarding data acquisition and transformation., (© 2024 Author(s). Published under an exclusive license by AIP Publishing.)

We obtain the phase diagram of the hard core lattice gas with third nearest neighbor exclusion on the triangular lattice using Monte Carlo simulations that are based on a rejection-free flat histogram algorithm. In a recent paper [Darjani et al., J. Chem. Phys. 151, 104702 (2019)], it was claimed that the lattice gas with third nearest neighbor exclusion undergoes two phase transitions with increasing density with the phase at intermediate densities exhibiting hexatic order with continuously varying exponents. Although a hexatic phase is expected when the exclusion range is large, it has not been seen earlier in hard core lattice gases with short range exclusion. In this paper, by numerically determining the entropies for all densities, we show that there is only a single phase transition in the system between a low-density fluid phase and a high density ordered sublattice phase and that a hexatic phase is absent. The transition is shown to be first order in nature, and the critical parameters are determined accurately. [ABSTRACT FROM AUTHOR]

Within the context of fewest-switch surface hopping (FSSH) dynamics, one often wishes to remove the angular component of the derivative coupling between states J and K . In a previous set of papers, Shu et al. [J. Phys. Chem. Lett. 11, 1135–1140 (2020)] posited one approach for such a removal based on direct projection, while we isolated a second approach by constructing and differentiating a rotationally invariant basis. Unfortunately, neither approach was able to demonstrate a one-electron operator O ̂ whose matrix element J O ̂ K was the angular component of the derivative coupling. Here, we show that a one-electron operator can, in fact, be constructed efficiently in a semi-local fashion. The present results yield physical insight into designing new surface hopping algorithms and are of immediate use for FSSH calculations. [ABSTRACT FROM AUTHOR]

Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the simulation of electronic dynamics, which plays an essential role in chemical reactions, non-equilibrium dynamics, and material design. These systems are time-dependent, which requires that the corresponding simulation algorithm can be successfully concatenated with itself over different time intervals to reproduce the overall coherent quantum dynamics of the system. In this paper, we quantify such simulation algorithms by the property of being fully-coherent: the algorithm succeeds with arbitrarily high success probability 1 − δ while only requiring a single copy of the initial state. We subsequently develop fully-coherent simulation algorithms based on quantum signal processing (QSP), including a novel algorithm that circumvents the use of amplitude amplification while also achieving a query complexity additive in time t, ln(1/δ), and ln(1/ϵ) for error tolerance ϵ: Θ ‖ H ‖ | t | + ln (1 / ϵ) + ln (1 / δ) . Furthermore, we numerically analyze these algorithms by applying them to the simulation of the spin dynamics of the Heisenberg model and the correlated electronic dynamics of an H2 molecule. Since any electronic Hamiltonian can be mapped to a spin Hamiltonian, our algorithm can efficiently simulate time-dependent ab initio electronic dynamics in the circuit model of quantum computation. Accordingly, it is also our hope that the present work serves as a bridge between QSP-based quantum algorithms and chemical dynamics, stimulating a cross-fertilization between these exciting fields. [ABSTRACT FROM AUTHOR]

In the last decades, numerical simulation has become a precious tool to assist the design and study of electron sources based on regular arrays of field emitters. Simulations of field emitter arrays (FEAs) require 3D treatment to account for the interactions between neighbor emitters. Therefore, modeling the thermal evolution of FEAs involves high computational resources due to the multi-physics approach and time dependency. The present paper proposes an algorithm which gives a fast prediction of the self-heating of a large array of N axisymmetric field emitters. It consists in finding for each emitter the equivalent 2D axisymmetric situation yielding the same electron current at 300 K as in the 3D array. The 3D modeling is thus efficiently split into N simulations in 2D, with a significant computation time reduction by at least one order of magnitude. The proof of concept uses 3 × 3 arrays of ideal emitters. Our results show a correct prediction, within a few percent, of the array thermo-field current and maximum temperature—two quantities of high interest for thermal failure and breakdown voltage considerations. The algorithm paves the way for including thermal effects in future optimization studies of realistic FEAs. [ABSTRACT FROM AUTHOR]

Steganography is widely recognized as an effective method for protecting information via digital media. This paper presents an innovative image steganography algorithm incorporating image compression, chaotic maps, and the least significant bit. The process begins with the compression of a confidential medical image using Huffman encoding. The compressed image then undergoes shuffling, facilitated by the chaotic logistic map. The bits from the shuffled image are discreetly embedded into randomly selected pixels of the cover image, guided by the chaotic piecewise smooth map. The resulting stego image is generated. Statistical analyses are applied to both the cover and stego images for evaluation. The proposed algorithm is compared against state-of-the-art algorithms, and the results demonstrate its superiority over existing methods. [ABSTRACT FROM AUTHOR]

Eddy current thermography (ECT) is a non-invasive testing method that combines electromagnetic induction and infrared thermography to identify flaws in materials that conduct electricity. However, ECT faces difficulties in accurately locating and classifying defects owing to its low signal-to-noise ratio and complex defect patterns. In this paper, we propose a new method that integrates an improved faster region-convolutional neural network (R-CNN) and an adaptive Canny algorithm to enhance the defect detection performance of ECT. An improved faster R-CNN is a deep neural network that can automatically detect and locate multiple defects in a single ECT image, whereas the adaptive Canny algorithm is an edge detection technique that can identify defect boundaries. The proposed method was tested using a dataset of ECT images with different types of defects. The results demonstrated that our method achieved better accuracy, precision, and speed than existing methods. [ABSTRACT FROM AUTHOR]

An improved version of the mayfly algorithm called the golden annealing crossover-mutation mayfly algorithm (GSASMA) is proposed to address the low convergence efficiency and insufficient search capability of existing mayfly algorithms. First, the speed of individual mayflies is optimized using a simulated annealing algorithm to improve the update rate. The position of individuals is improved using the golden sine algorithm. Second, the impact of using different crossover and mutation methods in the algorithm is compared, and the optimal strategy is selected from the algorithm. To evaluate the performance of the algorithm, simulation experiments were carried out for 10 different test functions, and the results were compared with those of existing algorithms. The simulation results show that the algorithm developed in this paper converges faster and the solutions obtained are closer to the global optimum. Finally, GSASMA was used to optimize a support vector machine (SVM) that was used to identify the P300 signal for five subjects. The experimental results show that the SVM optimized by the algorithm proposed in this paper has higher recognition accuracy than an extreme learning machine. [ABSTRACT FROM AUTHOR]

In a recent paper, we proposed the adaptive shift method for correcting undersampling bias of the initiator-full configuration interaction (FCI) quantum Monte Carlo. The method allows faster convergence with the number of walkers to the FCI limit than the normal initiator method, particularly for large systems. However, in its application to some systems, mostly strongly correlated molecules, the method is prone to overshooting the FCI energy at intermediate walker numbers, with convergence to the FCI limit from below. In this paper, we present a solution to the overshooting problem in such systems, as well as further accelerating convergence to the FCI energy. This is achieved by offsetting the reference energy to a value typically below the Hartree–Fock energy but above the exact energy. This offsetting procedure does not change the exactness property of the algorithm, namely, convergence to the exact FCI solution in the large-walker limit, but at its optimal value, it greatly accelerates convergence. There is no overhead cost associated with this offsetting procedure and is therefore a pure and substantial computational gain. We illustrate the behavior of this offset adaptive shift method by applying it to the N2 molecule, the ozone molecule at three different geometries (an equilibrium open minimum, a hypothetical ring minimum, and a transition state) in three basis sets (cc-pVXZ, X = D, T, Q), and the chromium dimer in the cc-pVDZ basis set, correlating 28 electrons in 76 orbitals. We show that in most cases, the offset adaptive shift method converges much faster than both the normal initiator method and the original adaptive shift method. [ABSTRACT FROM AUTHOR]

In this paper we present the Markovian Multiagent Monte-Carlo Second Order Self-Consistent Field Algorithm (M3-SOSCF). This algorithm provides a highly reliable methodology for converging SCF calculations in single-reference methods using a modified differential evolution approach. Additionally, M3 is embarrassingly parallel and modular in regards to Newton–Raphson subroutines. We show that M3 is able to surpass contemporary SOSCFs in reliability, which is illustrated by a benchmark employing poor initial guesses and a second benchmark with SCF calculations which face difficulties using standard SCF algorithms. Furthermore, we analyse inherent properties of M3 and show that in addition to its robustness and efficiency, it is more user-friendly than current SOSCFs. [ABSTRACT FROM AUTHOR]

Attempts to predict molecular structure often try to minimize some potential function over a set of structures. Much effort has gone into creating potential functions and into creating algorithms for minimizing these potential functions. This paper develops a formalism that addresses a complementary question: What are the accuracy requirements for a potential function that predicts molecular structure? The formalism is applied to a simple model of a protein structure potential. The results of this calculation suggest that high accuracy predictions (∼1 Å rms deviation in α-carbon positions) of protein structures require monomer–monomer interaction energies accurate to within 5% to 15%. The paper closes with a discussion of the implications of these results for practical structure prediction. [ABSTRACT FROM AUTHOR]

A DC model for silicon carbide (SiC) metal–oxide–semiconductor field effect transistors (MOSFETs) is proposed in this paper using a hybrid modeling method based on the artificial neural network and artificial bee colony (ABC) algorithm. A multi-layer perceptron neural network using the Levenberg–Marquardt (LM) method is applied to model SiC MOSFETs based on the data provided by the datasheet. The search strategy of artificial bees is improved based on the standard ABC, which enhances the search ability of the standard ABC. In view of the sensitivity of the LM method to the initial value, the improved ABC algorithm is adopted to help the neural network find initial weights and biases, which improves the accuracy of the modeling results. Comparing the modeling results with the I–V curves in the datasheet, the accuracy of the DC model is verified under different temperatures. In addition, the small signal parameters gm and gd that are not exposed in the training process also fit well with the datasheet, which fully demonstrates the feasibility of this hybrid modeling method. [ABSTRACT FROM AUTHOR]

Recently, full-waveform inversion (FWI) has become a promising tool for ultrasound computed tomography (USCT). However, as a computationally intensive technique, FWI suffers from computational burden, especially in conventional time-domain full-waveform inversion (TDFWI). On the contrary, frequency-domain full-waveform inversion (FDFWI) provides a relatively high computational efficiency as the propagation of discrete frequencies is much cheaper than full time-domain modeling. FDFWI has already been applied in soft tissue imaging, such as breast, but for the musculoskeletal model with high impedance contrast between hard and soft tissues, there is still a lack of an effective source estimation method. In this paper, a water-referenced data calibration method is proposed to address the source estimation challenge in the presence of bones, which achieves consistency between the measured and simulated data before the FDFWI procedure. To avoid the cycle-skipping local minimum effect and facilitate the algorithm convergence, a starting frequency criterion for musculoskeletal FDFWI is further proposed. The feasibility of the proposed method is demonstrated by numerical studies on retrieving the anatomies of the leg models and different musculoskeletal lesions. The study extends the advanced FDFWI method to the musculoskeletal system and provides an alternative solution for musculoskeletal USCT imaging with high computational efficiency., (© 2023 Acoustical Society of America.)

The permutation largest slope entropy (PLSE) algorithm has been shown to be effective to distinguish between regular and non-regular dynamics from time series analysis. However, as it is the case for many non-linear time series analysis algorithms, such a characterization is locally made and does not allow one to capture some micro-phenomena, such as intermittency, that may occur in the system behavior. This paper presents a PIC micro-controller based implementation of the PLSE for a real-time monitoring of system dynamics. The PLSE algorithm is optimized to fit the program and data memory of low-end processors using the XC8 compiler and the MPLAB X IDE. The resulting algorithm is implemented on the PIC16F18446 and deployed on the Explorer 8 development board. The effectiveness of the developed tool is validated by considering an electrical circuit of the Duffing oscillator that can generate both periodic and chaotic dynamics. By comparing the PLSE values with the phase portraits and previous results on the Duffing oscillator circuit, the developed tool efficiently allows one to monitor the behavior of dynamical systems., (© 2023 Author(s). Published under an exclusive license by AIP Publishing.)

This paper reports the release of PathSum, a new software suite of state-of-the-art path integral methods for studying the dynamics of single or extended systems coupled to harmonic environments. The package includes two modules, suitable for system-bath problems and extended systems comprising many coupled system-bath units, and is offered in C++ and Fortran implementations. The system-bath module offers the recently developed small matrix path integral (SMatPI) and the well-established iterative quasi-adiabatic propagator path integral (i-QuAPI) method for iteration of the reduced density matrix of the system. In the SMatPI module, the dynamics within the entanglement interval can be computed using QuAPI, the blip sum, time evolving matrix product operators, or the quantum-classical path integral method. These methods have distinct convergence characteristics and their combination allows a user to access a variety of regimes. The extended system module provides the user with two algorithms of the modular path integral method, applicable to quantum spin chains or excitonic molecular aggregates. An overview of the methods and code structure is provided, along with guidance on method selection and representative examples., (© 2023 Author(s). Published under an exclusive license by AIP Publishing.)

This document is an erratum for a publication titled "Path planning of water surface garbage cleaning robot based on improved immune particle swarm algorithm" in the journal AIP Advances. The erratum acknowledges several errors in the original publication, including missing names of components in a figure, a mistake in the placement of another figure, and a correction in a table. The authors assure readers that these corrections do not significantly affect the overall findings and conclusions of the paper. [Extracted from the article]

We report the development of a new Laplace MP2 (second-order Møller–Plesset) implementation using a range separated Coulomb potential, partitioned into short- and long-range parts. The implementation heavily relies on the use of sparse matrix algebra, density fitting techniques for the short-range Coulomb interactions, while a Fourier transformation in spherical coordinates is used for the long-range part of the potential. Localized molecular orbitals are employed for the occupied space, whereas orbital specific virtual orbitals associated with localized molecular orbitals are obtained from the exchange matrix associated with specific localized occupied orbitals. The range separated potential is crucial to achieve efficient treatment of the direct term in the MP2, while extensive screening is employed to reduce the expense of the exchange contribution in MP2. The focus of this paper is on controllable accuracy and linear scaling of the data entering the algorithm. [ABSTRACT FROM AUTHOR]

The Ramsey sequence is a canonical example of a quantum phase measurement for a spin qubit. In Ramsey measurements, the measurement efficiency can be optimized through careful selection of settings for the phase accumulation time setting, τ. This paper implements a sequential Bayesian experiment design protocol in low-fidelity Ramsey measurements, and its performance is compared to a previously reported adaptive heuristic protocol, a quantum phase estimation algorithm, and random setting choices. A workflow allowing measurements and design calculations to run concurrently largely eliminates computation time from measurement overhead. When precession frequency is the lone parameter to estimate, the Bayesian design is faster by factors of roughly 2, 4, and 5 relative to the adaptive heuristic, random τ choices, and the quantum phase estimation algorithm, respectively. When four parameters are to be determined, Bayesian experiment design and random τ choices can converge to roughly equivalent sensitivity, but the Bayesian method converges four times faster. [ABSTRACT FROM AUTHOR]

In a recent paper, Lucco Castello et al. (arXiv:2107.03537) provided an accurate parameterization of classical one-component plasma bridge functions that was embedded in a novel dielectric scheme for strongly coupled electron liquids. Here, this approach is rigorously formulated, its set of equations is formally derived, and its numerical algorithm is scrutinized. A systematic comparison with available and new path integral Monte Carlo simulations reveals a rather unprecedented agreement especially in terms of the interaction energy and the long wavelength limit of the static local field correction. [ABSTRACT FROM AUTHOR]

A new method of the stochastic simulation algorithm (SSA), named the Hashing-Leaping method (HLM), for exact simulations of a class of Markov jump processes, is presented in this paper. The HLM has a conditional constant computational cost per event, which is independent of the number of exponential clocks in the Markov process. The main idea of the HLM is to repeatedly implement a hash-table-like bucket sort algorithm for all times of occurrence covered by a time step with length t. This paper serves as an introduction to this new SSA method. We introduce the method, demonstrate its implementation, analyze its properties, and compare its performance with three other commonly used SSA methods in four examples. Our performance tests and CPU operation statistics show certain advantages of the HLM for large scale problems. [ABSTRACT FROM AUTHOR]

The feature graph (Q-H graph) is the best way to intuitively and quantitatively reflect all features of the ventilation network. In this paper, an optimized adaptive genetic algorithm is proposed to solve the problem that rectangular blocks are cut in the process of drawing a Q-H diagram of a three-dimensional ventilation network. The algorithm adopts binary coding based on node sorting and mixed genetic coding based on integer coding. The formulas for calculating the adaptive crossover rate and mutation rate are designed, which can effectively generate new individuals and get rid of the search for local optimal values, ensuring the global optimal solution. Matlab was used to test the optimization effect of the Q-H graph; the results show that, for a complex ventilation network, the improved adaptive genetic algorithm can make the Q-H graph significantly reduce the number of rectangular pieces, which is divided, and make the Q-H graph have better effect to draw clearly and intuitively. [ABSTRACT FROM AUTHOR]

The establishment of a resistor network model has become a sharp edge to solve complex scientific problems. In this paper, we introduce Chebyshev polynomials to express the potential formula of the hammock resistor network and improve the general solution of the hammock resistor network. Moreover, through the change in different parameters, special potential formulas are proposed and displayed in 3D dynamic view. A fast algorithm of the calculating potential is given by using the matrix equation model, discrete cosine transform-II, and the fast matrix-vector multiplication. Finally, we show the advantages of our improved potential formula and fast algorithm by the calculation efficiency of the three methods. The modified potential formula and the presented fast algorithm provide a new tool for the field of science and engineering. [ABSTRACT FROM AUTHOR]

Of the many topics generally taught in undergraduate or graduate optics courses, the propagation of light through crystals with electrical anisotropy is one of the most difficult topics for students and for teachers who do not work in this field. In particular, the mathematics and equations are complex vectorial equations, and this complicates the visualization of the implications of the theory. Also, the standard textbooks and papers on the subject have led to some misconceptions on this problem by presenting results only for specific cases of the theory in graphical form. For example, it is a general belief that after refraction of an incident wave on the crystal, the polarization state of the two waves propagating inside the crystal, given by their displacement vectors D, are always orthogonal to each other. However, this is not the case, as explained and illustrated for uniaxial crystals by Alemán-Castañeda and Rosete-Aguilar [J. Opt. Soc. Am. A 33(4), 677–682 (2016)]. The purpose of this paper is to help students and teachers visualize the solution to Maxwell's equations in electrical anisotropic crystals. An algorithm has been written in mathematica so the reader can use it to visualize the normal surface in uniaxial and biaxial crystals. This algorithm can be used as the basis of computational projects for students to better understand the equations involved, or as a visualization tool for teachers in class. [ABSTRACT FROM AUTHOR]

The standard fewest-switches surface hopping (FSSH) approach fails to model nonadiabatic dynamics when the electronic Hamiltonian is complex-valued and there are multiple nuclear dimensions; FSSH does not include geometric magnetic effects and does not have access to a gauge independent direction for momentum rescaling. In this paper, for the case of a Hamiltonian with two electronic states, we propose an extension of Tully's FSSH algorithm, which includes geometric magnetic forces and, through diabatization, establishes a well-defined rescaling direction. When combined with a decoherence correction, our new algorithm shows satisfying results for a model set of two-dimensional single avoided crossings. [ABSTRACT FROM AUTHOR]

It is a challenge to simulate the hydrodynamic problems covering the large deformation of the free surface arising in severe circumstances with intense flow. This paper investigates algorithms based on the moving particle semi-implicit method for simulating large deformation and impact loads. The algorithm discretizes the fluid domain into a series of particles, each representing a part of the fluid. The pressure field calculation is implicit, and the velocity field calculation is explicit. Three models, including the gradient model, source term, and free-surface detection, have been improved and compared to determine which improvement is the best to enhance the accuracy and stability. The enhanced pressure gradient guarantees that momentum conservation can be satisfied. Particle density and velocity divergence are incompressible conditions combined in the mixed source term approach. The arc approach is used in the free-surface judging process. The results show that the combination of three models is the most effective in exploring the problems of hydrodynamic pressure and dam break. The issue of liquid sloshing including roll and sway investigates the effect of the initial distance and time step. It is found that the simulation accuracy of impact pressure can be increased as the initial distance and the time step decrease. Finally, the free surface breaking and liquid splashing phenomena are easily observed, and the method can accurately simulate the massive deformation of the free surface. These findings are helpful for hazard assessments of the various fluid mechanics-related problems. [ABSTRACT FROM AUTHOR]

The necessity for compact and relatively low cost x-ray sources with monochromaticity, continuous tunability of x-ray energy, high spatial coherence, straightforward polarization control, and high brightness has led to the rapid development of Thomson scattering x-ray sources. To meet the requirement of in-situ monochromatic computed tomography (CT) for large-scale and/or high-attenuation materials based on this type of x-ray source, there is an increasing demand for effective algorithms to correct the energy-angle correlation. In this paper, we take advantage of the parametrization of the x-ray attenuation coefficient to resolve this problem. The linear attenuation coefficient of a material can be decomposed into a linear combination of the energy-dependent photoelectric and Compton cross-sections in the keV energy regime without K-edge discontinuities, and the line integrals of the decomposition coefficients of the above two parts can be determined by performing two spectrally different measurements. After that, the line integral of the linear attenuation coefficient of an imaging object at a certain interested energy can be derived through the above parametrization formula, and monochromatic CT can be reconstructed at this energy using traditional reconstruction methods, e.g., filtered back projection or algebraic reconstruction technique. Not only can monochromatic CT be realized, but also the distributions of the effective atomic number and electron density of the imaging object can be retrieved at the expense of dual-energy CT scan. Simulation results validate our proposal and will be shown in this paper. Our results will further expand the scope of application for Thomson scattering x-ray sources. [ABSTRACT FROM AUTHOR]

Ultrasonic array imaging is widely used to provide high quality defect detection and characterization. However, the current imaging techniques are poor at detecting and characterizing defects near a surface facing the array, as the signal scattered from the defect and the strong reflection from the planar backwall will overlap in both time and frequency domains, masking the presence of the defect. To address this problem, this paper explores imaging algorithms and relevant methods to eliminate the strong artefacts caused by the backwall reflection. The half-skip total focusing method (HSTFM), the factorization method (FM) and the time domain sampling method (TDSM) are chosen as the imaging algorithms used in this paper. Then, three methods, referred to as full matrix capture (FMC) subtraction, weighting function filtering, and the truncation method, are developed to eliminate or filter the effects caused by the strong backwall reflection. These methods can be applied easily with few tuning parameters or little prior knowledge. The performances of the proposed imaging techniques are validated in both simulation and experiments, and the results show the effectiveness of the developed methods to eliminate the artefacts caused by the backwall reflections when imaging near backwall defects. [ABSTRACT FROM AUTHOR]

Due to factors such as meteorology and geography, the generated power of wind turbines fluctuates frequently. In this way, power changes should be predicted in grid connection to take control measures in time. In this paper, an operation and maintenance data-driven LSTM-SA (long short-term memory with self-attention) prediction algorithm is designed to predict the ultra-short-term power of wind turbines. First, the wind turbine operation and maintenance data, including wind speed, blade deflection angle, yaw angle, humidity, and temperature, are subjected to feature selection by using the Pearson correlation coefficient method and the Lasso algorithm, thereby establishing the correlation between wind speed, blade deflection angle, and out power. Then, full-connect neural network is trained to establish a mapping model of wind speed, blade deflection angle, and out power. The power change rate k is calculated by the derivative of output power to wind speed. Finally, based on the historical power data and the power change rate k, the LSTM neural network power prediction model is trained to calculate the output power prediction value. In order to increase the training efficiency and reduce the delay, the self-attention mechanism is used to optimize the hidden layer of the LSTM model. The test results show that, compared with similar prediction algorithms, this algorithm has higher prediction accuracy, faster convergence speed, and better stability, which can solve the problem of accurately predicting ultra-short-term power when wind power training data is inadequate. [ABSTRACT FROM AUTHOR]

Biological neurons can exhibit complex coexisting multiple firing patterns dependent on initial conditions. To this end, this paper presents a novel adaptive synapse-based neuron (ASN) model with sine activation function. The ASN model has time-varying equilibria with the variation of externally applied current and its equilibrium stability involves transitions between stable and unstable points through fold and Hopf bifurcations, resulting in complex distributions of attractive regions with heterogeneous multi-stability. Globally coexisting heterogeneous behaviors are studied by bifurcation diagram, phase portrait, dynamical distribution, and basin of attraction. The results show that the number of coexisting heterogeneous attractors can be up to 12, but for a simple neuron model, such a large number of coexisting heterogeneous attractors has not been reported in the relevant literature. Most interestingly, the ASN model also has riddled-like complex basins of attraction and four illustrative examples are depicted by the phase portraits with small changes of the initial conditions. Besides, the ASN model is implemented using a simple microcontroller platform, and various heterogeneous coexisting attractors are acquired experimentally to validate the numerical results.

Feature extraction is the key to the fault detection of rotating machinery based on vibration signals, and the quality of the features influences the reliability of the detection. This paper develops a fault feature extraction method of rotating machinery based on optimized resonance-based sparse signal decomposition and refined composite multiscale fluctuation dispersion entropy. First, resonance-based sparse signal decomposition is used to decompose the vibration signals adaptively. In order to obtain the resonance-based sparse signal decomposition algorithm with optimal performance, the marine predator algorithm is used for the parameters optimization with correlation kurtosis as the fitness function. Subsequently, based on the refined composite coarse-grained process and fluctuation dispersion entropy, a refined composite multiscale fluctuation dispersion entropy is developed, enabling a more accurate and comprehensive measure of the complexity of time series. Then, all feature matrices are input to the support matrix machine for fault identification. Experiments are conducted using two typical rotating machinery datasets for the validity of the proposed method, and comparisons are made with other methods. The results show that the proposed scheme outperforms other comparative methods regarding classification accuracy and stability. In addition, the proposed scheme can obtain relatively reliable classification results even when the data volume is small and the background noise is significant, demonstrating the scheme's potential for application in practical engineering.

When implementing the traditional assembly method, the rotor is affected by machining errors. The morphology of the rotor is complex, and the machining error of the rotors at all levels are transmitted step by step through the stop mating surface, which affects the performance and service life of the aero-engine. The evaluation of machining error of single-stage rotor is the basis of assembly quality of multi-stage rotor. In order to improve the current situation of complicated and time-consuming rotor machining error evaluation, this paper proposes to establish a deep belief neural network (DBNN) to replace the traditional procedure of depolarization. The network takes the relative evaluation error of the rotor profile data without depolarization as the input and takes the machining error of the rotors obtained after depolarization as the output. First, the evaluation mechanism of the rotor's machining error is analyzed, and the corresponding machining error influence source is selected as the input source of the deep belief neural network. Second, as DBNN is trained, and the appropriate weight initialization method and the optimization algorithm of the prediction network are selected to ensure the optimization of the whole network for feature mapping extraction of the training set. Finally, the assembly of multi-stage rotors is simulated and analyzed. It is shown in the experiments that after the iteration, the prediction network, with good training effects, has converged, and its prediction results tend to be consistent with the real values. The mean prediction error of the concentricity is 0.09 µm while the mean difference of angle of concentricity error value is 0.77°, and the mean difference of perpendicularity error value is 0.21 µm while the mean difference of angle of perpendicularity error value is 1.4°, the corresponding R 2 determination coefficients were 0.99, 0.98, 0.91, and 0.94, respectively. It meets the requirements of field assembly and fully embodies the effectiveness of the procedure of depolarization based on deep confidence neural network.

The fruitful interplay of high-resolution spectroscopy and quantum chemistry has a long history, especially in the field of small, semi-rigid molecules. However, in recent years, the targets of spectroscopic studies are shifting toward flexible molecules, characterized by a large number of closely spaced energy minima, all contributing to the overall spectrum. Here, artificial intelligence comes into play since it is at the basis of powerful unsupervised techniques for the exploration of soft degrees of freedom. Integration of such algorithms with a two-stage QM/QM′ (Quantum Mechanical) exploration/refinement strategy driven by a user-friendly graphical interface is the topic of the present paper. We will address in particular: (i) the performances of different semi-empirical methods for the exploration step and (ii) the comparison between stochastic and meta-heuristic algorithms in achieving a cheap yet complete exploration of the conformational space for medium sized chromophores. As test cases, we choose three amino acids of increasing complexity, whose full conformer enumeration has been reached only very recently. Next, we show that systems in condensed phases can be treated at the same level and with the same efficiency when employing a polarizable continuum description of the solvent. Finally, the challenging issue represented by the vibrational circular dichroism spectra of some rhodium complexes with flexible ligands has been addressed, showing that our fully unsupervised approach leads to remarkable agreement with the experiment. [ABSTRACT FROM AUTHOR]

Molecular dynamics simulations require barostats to be performed at a constant pressure. The usual recipe is to employ the Berendsen barostat first, which displays a first-order volume relaxation efficient in equilibration but results in incorrect volume fluctuations, followed by a second-order or a Monte Carlo barostat for production runs. In this paper, we introduce stochastic cell rescaling, a first-order barostat that samples the correct volume fluctuations by including a suitable noise term. The algorithm is shown to report volume fluctuations compatible with the isobaric ensemble and its anisotropic variant is tested on a membrane simulation. Stochastic cell rescaling can be straightforwardly implemented in the existing codes and can be used effectively in both equilibration and production phases. [ABSTRACT FROM AUTHOR]

In this paper, we have analyzed the time series associated with the iterative scheme of a double similarity transformed coupled cluster theory. The coupled iterative scheme to solve the ground state Schrödinger equation is cast as a multivariate time-discrete map, and the solutions show the universal Feigenbaum dynamics. Using recurrence analysis, it is shown that the dynamics of the iterative process is dictated by a small subgroup of cluster operators, mostly those involving chemically active orbitals, whereas all other cluster operators with smaller amplitudes are enslaved. Using synergetics, we will indicate how the master-slave dynamics can suitably be exploited to develop a novel coupled-cluster algorithm in a much reduced dimension. [ABSTRACT FROM AUTHOR]

Quantitative relationships between processing, microstructure, and properties in textured ferroelectric polycrystals and the underlying responsible mechanisms are investigated by phase field modeling and computer simulation. This study focuses on three important aspects of textured ferroelectric ceramics: (i) grain microstructure evolution during templated grain growth processing, (ii) crystallographic texture development as a function of volume fraction and seed size of the templates, and (iii) dielectric and piezoelectric properties of the obtained template-matrix composites of textured polycrystals. Findings on the first two aspects are presented here, while an accompanying paper of this work reports findings on the third aspect. In this paper, grain microstructure evolution in the polycrystalline matrix with different template volume fractions and seed sizes is simulated. To quantitatively characterize the crystallographic texture development during templated grain growth processing, a numerical algorithm is developed to compute the diffraction peak intensities and Lotgering factor of the simulated polycrystals during grain microstructure evolution. This novel approach provides a direct link between phase field simulation and diffraction experiment. This computational study clarifies the effects of the template volume fraction and template seed size on the final grain microstructure and texture. It is found that, while the degree of crystallographic texture generally increases with increasing template volume fraction, it is the average distance between template seeds that plays an important role. This finding suggests that reducing the template seed size and shortening the seed distance is an effective way to achieve higher texture at a lower template volume fraction, which is highly desired for enhancing the piezoelectric properties of ferroelectric polycrystals. The computational results are compared with complementary experiments, where good agreement is obtained. [ABSTRACT FROM AUTHOR]

As a non-destructive testing technology, γ-photon imaging technology has a good application prospect in the industrial field. However, due to the γ-photon scattering problem caused by high-density metal and the rapid industrial detection requirement, γ-photon imaging technology has not been effectively applied in industrial detection. Thus, this paper proposed a compensatory single scatter simulation (C-SSS) and combined it with the 3D ordered subset expectation maximization (3D-OSEM) image reconstruction algorithm for optimization to solve the above problems. To verify the effectiveness of the C-SSS algorithm, this paper compared C-SSS with the single scatter simulation by two types of phantoms and the inner cavity detection of industrial components. The comparison results proved that C-SSS can effectively improve the measurement accuracy and reduce the scanning time. In addition, after the algorithm code was optimized and accelerated by the graphic processing unit, the execution time of C-SSS was ∼4 min and a single iteration of 3D-OSEM took ∼3 min, basically satisfying the requirements of rapid industrial detection. Simulation and experiment results show the potential of the proposed algorithm in industrial detection. [ABSTRACT FROM AUTHOR]

Fault diagnosis and safety analysis of an aero-engine have attracted more and more attention in modern society, whose safety directly affects the flight safety of an aircraft. In this paper, the problem concerning sensor fault diagnosis is investigated for an aero-engine during the whole flight process. Considering that the aero-engine is always working in different status through the whole flight process, a flight status division-based sensor fault diagnosis method is presented to improve fault diagnosis precision for the aero-engine. First, aero-engine status is partitioned according to normal sensor data during the whole flight process through the clustering algorithm. Based on that, a diagnosis model is built for each status using the principal component analysis algorithm. Finally, the sensors are monitored using the built diagnosis models by identifying the aero-engine status. The simulation result illustrates the effectiveness of the proposed method. [ABSTRACT FROM AUTHOR]

We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The program utilizes a very powerful parallelization and scales efficiently to more than 24 000 central processing unit cores. In this paper, we describe the core functionalities of NECI and its recent developments. This includes the capabilities to calculate ground and excited state energies, properties via the one- and two-body reduced density matrices, as well as spectral and Green's functions for ab initio and model systems. A number of enhancements of the bare FCIQMC algorithm are available within NECI, allowing us to use a partially deterministic formulation of the algorithm, working in a spin-adapted basis or supporting transcorrelated Hamiltonians. NECI supports the FCIDUMP file format for integrals, supplying a convenient interface to numerous quantum chemistry programs, and it is licensed under GPL-3.0. [ABSTRACT FROM AUTHOR]

We have developed an algorithm to detect holes in multi-dimensional real-valued surfaces—such as the potential energy surfaces (PESs) that describe the nuclear motion of molecules in the context of the Born–Oppenheimer approximation. For our purposes, a PES "hole" is defined as an unphysical saddle point, beyond which the potential energy drops (typically) without limit to negative infinity. PES holes are numerical artifacts that can arise when fitting PES functional forms to discrete ab initio data—even when the data is of high quality, and/or for comparatively few degrees of freedom (DOF). Often undetected, PES holes can have devastating effects on subsequent dynamical calculations, especially if they occur at low energies. In this paper, we present a highly efficient algorithm designed to systematically identify hole configurations and energies. The method is applied to a variety of molecular PESs ranging up to 30 DOF. A number of evidently previously undetected PES holes are reported here—surprisingly, even for PESs that have been available for decades. The code itself (Crystal) is presented together with a user manual. These tools may be of great benefit for PES developers, who can use the information they provide to fix holes, once identified. More generally, the methodology can be applied in any context involving multi-dimensional surfaces. [ABSTRACT FROM AUTHOR]

Substation electrical equipment generates a massive number of infrared images during operation. However, the overall quality of the infrared images is low and it lacks image detail information. When using traditional target detection algorithms for detection, feature extraction poses great difficulties. Therefore, to address this problem, this paper proposes a target detection algorithm based on the improved faster region-based convolutional neural network (Faster R-CNN). It achieves the correct identification of different types of electrical equipment in infrared images. First, the algorithm improves the backbone network of Faster R-CNN for feature extraction. An InResNet structure is proposed to replace the residual block structure of the original ResNet-34 network, which enhances the richness of feature extraction. Second, the rectified linear unit activation function in the original feature extraction network is replaced by the exponential linear unit activation function, and group normalization is used instead of batch normalization as the network normalization method. Then, the dense connection structure is introduced into the ResNet-34 network, and the whole network is called residual dense connection network. Finally, the improved Faster R-CNN is compared to the original Faster R-CNN, a single-shot multibox detector, and you only look once v3 plus spatial pyramid pooling. The experimental results show that the improved algorithm has the highest mean average precision and average recall for most of the substation electrical equipment in infrared images. Moreover, from the confidence level of the detected electrical equipment and the accuracy of the prediction box, the improved Faster R-CNN has the best performance. [ABSTRACT FROM AUTHOR]

Direction-of-arrival (DOA) estimation algorithms are crucial in localizing acoustic sources. Traditional localization methods rely on block-level processing to extract the directional information from multiple measurements processed together. However, these methods assume that DOA remains constant throughout the block, which may not be true in practical scenarios. Also, the performance of localization methods is limited when the true parameters do not lie on the parameter search grid. In this paper, two trajectory models are proposed, namely the polynomial and harmonic trajectory models, to capture the DOA dynamics. To estimate trajectory parameters, two gridless algorithms are adopted: (i) Sliding Frank–Wolfe (SFW), which solves the Beurling LASSO problem, and (ii) Newtonized orthogonal matching pursuit (NOMP), which is improved over orthogonal matching pursuit (OMP) using cyclic refinement. Furthermore, our analysis is extended to include multi-frequency processing. The proposed models and algorithms are validated using both simulated and real-world data. The results indicate that the proposed trajectory localization algorithms exhibit improved performance compared to grid-based methods in terms of resolution, robustness to noise, and computational efficiency. [ABSTRACT FROM AUTHOR]

The moth-flame algorithm shows some shortcomings in solving the complex problem of optimization, such as insufficient population diversity and unbalanced search ability. In this paper, an IMFO (Improved Moth-Flame Optimization) algorithm is proposed to be applied in solving the optimization problem of function. First, cat chaotic mapping is used to generate the initial position of moth to improve the population diversity. Second, cosine inertia weight is introduced to balance the global and local search abilities of the algorithm. Third, the memory information in the particle swarm algorithm is introduced into the iterative process of the algorithm to speed up the convergence of the population. Finally, Gaussian mutation strategy is used in the current optimal solution to avoid the algorithm from falling into the local optimum. Simulation experiments are conducted on 11 benchmark test functions, compared with other improved MFO (Moth-Flame Optimization) algorithms and classical optimization algorithms. The results show that the IMFO has higher accuracy and stability in solving the above-mentioned test functions. The proposed algorithm is experimented and verified by optimizing the KELM (Kernel Extreme Learning Machine) in an engineering example and exhibits a better optimization performance. [ABSTRACT FROM AUTHOR]

We introduce a new, topologically-based method for coarse-graining polymer chains. Based on the wavelet transform, a multiresolution data analysis technique, this method assigns a cluster of particles to a coarse-grained bead located at the center of mass of the cluster, thereby reducing the complexity of the problem by dividing the simulation into several stages, each with a fraction of the number of beads as the overall chain. At each stage, we compute the distributions of coarse-grained internal coordinates as well as potential functions required for subsequent simulation stages. In this paper, we present the basic algorithm, and apply it to freely jointed chains; the companion paper describes its applications to self-avoiding chains. [ABSTRACT FROM AUTHOR]

In Paper I of this series the formulations of the replica-exchange multicanonical algorithm and the multicanonical replica-exchange method for Monte Carlo versions have been presented. The effectiveness of these algorithms were then tested with the system of a penta peptide, Met-enkephalin, in the gas phase. In this article the detailed comparisons of performances of these algorithms together with the regular replica-exchange method are made, taking a more complex system of a 17-residue helical peptide. It is shown that these two new algorithms are more efficient than the regular replica-exchange method. [ABSTRACT FROM AUTHOR]