A Parallel Framework with Block Matrices of a Discrete Fourier Transform for Vector-Valued Discrete-Time Signals.

PubMed

Soto-Quiros, Pablo

2015-01-01

This paper presents a parallel implementation of a kind of discrete Fourier transform (DFT): the vector-valued DFT. The vector-valued DFT is a novel tool to analyze the spectra of vector-valued discrete-time signals. This parallel implementation is developed in terms of a mathematical framework with a set of block matrix operations. These block matrix operations contribute to analysis, design, and implementation of parallel algorithms in multicore processors. In this work, an implementation and experimental investigation of the mathematical framework are performed using MATLAB with the Parallel Computing Toolbox. We found that there is advantage to use multicore processors and a parallel computing environment to minimize the high execution time. Additionally, speedup increases when the number of logical processors and length of the signal increase.

Rapid prototyping of update algorithm of discrete Fourier transform for real-time signal processing

NASA Astrophysics Data System (ADS)

Kakad, Yogendra P.; Sherlock, Barry G.; Chatapuram, Krishnan V.; Bishop, Stephen

2001-10-01

An algorithm is developed in the companion paper, to update the existing DFT to represent the new data series that results when a new signal point is received. Updating the DFT in this way uses less computation than directly evaluating the DFT using the FFT algorithm, This reduces the computational order by a factor of log2 N. The algorithm is able to work in the presence of data window function, for use with rectangular window, the split triangular, Hanning, Hamming, and Blackman windows. In this paper, a hardware implementation of this algorithm, using FPGA technology, is outlined. Unlike traditional fully customized VLSI circuits, FPGAs represent a technical break through in the corresponding industry. The FPGA implements thousands of gates of logic in a single IC chip and it can be programmed by users at their site in a few seconds or less depending on the type of device used. The risk is low and the development time is short. The advantages have made FPGAs very popular for rapid prototyping of algorithms in the area of digital communication, digital signal processing, and image processing. Our paper addresses the related issues of implementation using hardware descriptive language in the development of the design and the subsequent downloading on the programmable hardware chip.

Generation and assessment of turntable SAR data for the support of ATR development

NASA Astrophysics Data System (ADS)

Cohen, Marvin N.; Showman, Gregory A.; Sangston, K. James; Sylvester, Vincent B.; Gostin, Lamar; Scheer, C. Ruby

1998-10-01

Inverse synthetic aperture radar (ISAR) imaging on a turntable-tower test range permits convenient generation of high resolution two-dimensional images of radar targets under controlled conditions for testing SAR image processing and for supporting automatic target recognition (ATR) algorithm development. However, turntable ISAR images are often obtained under near-field geometries and hence may suffer geometric distortions not present in airborne SAR images. In this paper, turntable data collected at Georgia Tech's Electromagnetic Test Facility are used to begin to assess the utility of two- dimensional ISAR imaging algorithms in forming images to support ATR development. The imaging algorithms considered include a simple 2D discrete Fourier transform (DFT), a 2-D DFT with geometric correction based on image domain resampling, and a computationally-intensive geometric matched filter solution. Images formed with the various algorithms are used to develop ATR templates, which are then compared with an eye toward utilization in an ATR algorithm.

Phase Retrieval Using a Genetic Algorithm on the Systematic Image-Based Optical Alignment Testbed

NASA Technical Reports Server (NTRS)

Taylor, Jaime R.

2003-01-01

NASA s Marshall Space Flight Center s Systematic Image-Based Optical Alignment (SIBOA) Testbed was developed to test phase retrieval algorithms and hardware techniques. Individuals working with the facility developed the idea of implementing phase retrieval by breaking the determination of the tip/tilt of each mirror apart from the piston motion (or translation) of each mirror. Presented in this report is an algorithm that determines the optimal phase correction associated only with the piston motion of the mirrors. A description of the Phase Retrieval problem is first presented. The Systematic Image-Based Optical Alignment (SIBOA) Testbeb is then described. A Discrete Fourier Transform (DFT) is necessary to transfer the incoming wavefront (or estimate of phase error) into the spatial frequency domain to compare it with the image. A method for reducing the DFT to seven scalar/matrix multiplications is presented. A genetic algorithm is then used to search for the phase error. The results of this new algorithm on a test problem are presented.

Unified commutation-pruning technique for efficient computation of composite DFTs

NASA Astrophysics Data System (ADS)

Castro-Palazuelos, David E.; Medina-Melendrez, Modesto Gpe.; Torres-Roman, Deni L.; Shkvarko, Yuriy V.

2015-12-01

An efficient computation of a composite length discrete Fourier transform (DFT), as well as a fast Fourier transform (FFT) of both time and space data sequences in uncertain (non-sparse or sparse) computational scenarios, requires specific processing algorithms. Traditional algorithms typically employ some pruning methods without any commutations, which prevents them from attaining the potential computational efficiency. In this paper, we propose an alternative unified approach with automatic commutations between three computational modalities aimed at efficient computations of the pruned DFTs adapted for variable composite lengths of the non-sparse input-output data. The first modality is an implementation of the direct computation of a composite length DFT, the second one employs the second-order recursive filtering method, and the third one performs the new pruned decomposed transform. The pruned decomposed transform algorithm performs the decimation in time or space (DIT) data acquisition domain and, then, decimation in frequency (DIF). The unified combination of these three algorithms is addressed as the DFTCOMM technique. Based on the treatment of the combinational-type hypotheses testing optimization problem of preferable allocations between all feasible commuting-pruning modalities, we have found the global optimal solution to the pruning problem that always requires a fewer or, at most, the same number of arithmetic operations than other feasible modalities. The DFTCOMM method outperforms the existing competing pruning techniques in the sense of attainable savings in the number of required arithmetic operations. It requires fewer or at most the same number of arithmetic operations for its execution than any other of the competing pruning methods reported in the literature. Finally, we provide the comparison of the DFTCOMM with the recently developed sparse fast Fourier transform (SFFT) algorithmic family. We feature that, in the sensing scenarios with sparse/non-sparse data Fourier spectrum, the DFTCOMM technique manifests robustness against such model uncertainties in the sense of insensitivity for sparsity/non-sparsity restrictions and the variability of the operating parameters.

Faster fourier transformation: The algorithm of S. Winograd

NASA Technical Reports Server (NTRS)

Zohar, S.

1979-01-01

The new DFT algorithm of S. Winograd is developed and presented in detail. This is an algorithm which uses about 1/5 of the number of multiplications used by the Cooley-Tukey algorithm and is applicable to any order which is a product of relatively prime factors from the following list: 2,3,4,5,7,8,9,16. The algorithm is presented in terms of a series of tableaus which are convenient, compact, graphical representations of the sequence of arithmetic operations in the corresponding parts of the algorithm. Using these in conjunction with included Tables makes it relatively easy to apply the algorithm and evaluate its performance.

An improved model for whole genome phylogenetic analysis by Fourier transform.

PubMed

Yin, Changchuan; Yau, Stephen S-T

2015-10-07

DNA sequence similarity comparison is one of the major steps in computational phylogenetic studies. The sequence comparison of closely related DNA sequences and genomes is usually performed by multiple sequence alignments (MSA). While the MSA method is accurate for some types of sequences, it may produce incorrect results when DNA sequences undergone rearrangements as in many bacterial and viral genomes. It is also limited by its computational complexity for comparing large volumes of data. Previously, we proposed an alignment-free method that exploits the full information contents of DNA sequences by Discrete Fourier Transform (DFT), but still with some limitations. Here, we present a significantly improved method for the similarity comparison of DNA sequences by DFT. In this method, we map DNA sequences into 2-dimensional (2D) numerical sequences and then apply DFT to transform the 2D numerical sequences into frequency domain. In the 2D mapping, the nucleotide composition of a DNA sequence is a determinant factor and the 2D mapping reduces the nucleotide composition bias in distance measure, and thus improving the similarity measure of DNA sequences. To compare the DFT power spectra of DNA sequences with different lengths, we propose an improved even scaling algorithm to extend shorter DFT power spectra to the longest length of the underlying sequences. After the DFT power spectra are evenly scaled, the spectra are in the same dimensionality of the Fourier frequency space, then the Euclidean distances of full Fourier power spectra of the DNA sequences are used as the dissimilarity metrics. The improved DFT method, with increased computational performance by 2D numerical representation, can be applicable to any DNA sequences of different length ranges. We assess the accuracy of the improved DFT similarity measure in hierarchical clustering of different DNA sequences including simulated and real datasets. The method yields accurate and reliable phylogenetic trees and demonstrates that the improved DFT dissimilarity measure is an efficient and effective similarity measure of DNA sequences. Due to its high efficiency and accuracy, the proposed DFT similarity measure is successfully applied on phylogenetic analysis for individual genes and large whole bacterial genomes. Copyright © 2015 Elsevier Ltd. All rights reserved.

Studies in astronomical time series analysis. III - Fourier transforms, autocorrelation functions, and cross-correlation functions of unevenly spaced data

NASA Technical Reports Server (NTRS)

Scargle, Jeffrey D.

1989-01-01

This paper develops techniques to evaluate the discrete Fourier transform (DFT), the autocorrelation function (ACF), and the cross-correlation function (CCF) of time series which are not evenly sampled. The series may consist of quantized point data (e.g., yes/no processes such as photon arrival). The DFT, which can be inverted to recover the original data and the sampling, is used to compute correlation functions by means of a procedure which is effectively, but not explicitly, an interpolation. The CCF can be computed for two time series not even sampled at the same set of times. Techniques for removing the distortion of the correlation functions caused by the sampling, determining the value of a constant component to the data, and treating unequally weighted data are also discussed. FORTRAN code for the Fourier transform algorithm and numerical examples of the techniques are given.

An accurate on-site calibration system for electronic voltage transformers using a standard capacitor

NASA Astrophysics Data System (ADS)

Hu, Chen; Chen, Mian-zhou; Li, Hong-bin; Zhang, Zhu; Jiao, Yang; Shao, Haiming

2018-05-01

Ordinarily electronic voltage transformers (EVTs) are calibrated off-line and the calibration procedure requires complex switching operations, which will influence the reliability of the power grid and induce large economic losses. To overcome this problem, this paper investigates a 110 kV on-site calibration system for EVTs, including a standard channel, a calibrated channel and a PC equipped with the LabView environment. The standard channel employs a standard capacitor and an analogue integrating circuit to reconstruct the primary voltage signal. Moreover, an adaptive full-phase discrete Fourier transform (DFT) algorithm is proposed to extract electrical parameters. The algorithm involves the process of extracting the frequency of the grid, adjusting the operation points, and calculating the results using DFT. In addition, an insulated automatic lifting device is designed to realize the live connection of the standard capacitor, which is driven by a wireless remote controller. A performance test of the capacitor verifies the accurateness of the standard capacitor. A system calibration test shows that the system ratio error is less than 0.04% and the phase error is below 2‧, which meets the requirement of the 0.2 accuracy class. Finally, the developed calibration system was used in a substation, and the field test data validates the availability of the system.

A chaotic modified-DFT encryption scheme for physical layer security and PAPR reduction in OFDM-PON

NASA Astrophysics Data System (ADS)

Fu, Xiaosong; Bi, Meihua; Zhou, Xuefang; Yang, Guowei; Li, Qiliang; Zhou, Zhao; Yang, Xuelin

2018-05-01

This letter proposes a modified discrete Fourier transform (DFT) encryption scheme with multi-dimensional chaos for the physical layer security and peak-to-average power ratio (PAPR) reduction in orthogonal frequency division multiplexing passive optical network (OFDM-PON) system. This multiple-fold encryption algorithm is mainly composed by using the column vectors permutation and the random phase encryption in the standard DFT matrix, which can create ∼10551 key space. The transmission of ∼10 Gb/s encrypted OFDM signal is verified over 20-km standard single mode fiber (SMF). Moreover, experimental results show that, the proposed scheme can achieve ∼2.6-dB PAPR reduction and ∼1-dB improvement of receiver sensitivity if compared with the common OFDM-PON.

Sparse Matrix Motivated Reconstruction of Far-Field Radiation Patterns

DTIC Science & Technology

2015-03-01

method for base - station antenna radiation patterns. IEEE Antennas Propagation Magazine. 2001;43(2):132. 4. Vasiliadis TG, Dimitriou D, Sergiadis JD...algorithm based on sparse representations of radiation patterns using the inverse Discrete Fourier Transform (DFT) and the inverse Discrete Cosine...patterns using a Model- Based Parameter Estimation (MBPE) technique that reduces the computational time required to model radiation patterns. Another

Real-time and high accuracy frequency measurements for intermediate frequency narrowband signals

NASA Astrophysics Data System (ADS)

Tian, Jing; Meng, Xiaofeng; Nie, Jing; Lin, Liwei

2018-01-01

Real-time and accurate measurements of intermediate frequency signals based on microprocessors are difficult due to the computational complexity and limited time constraints. In this paper, a fast and precise methodology based on the sigma-delta modulator is designed and implemented by first generating the twiddle factors using the designed recursive scheme. This scheme requires zero times of multiplications and only half amounts of addition operations by using the discrete Fourier transform (DFT) and the combination of the Rife algorithm and Fourier coefficient interpolation as compared with conventional methods such as DFT and Fast Fourier Transform. Experimentally, when the sampling frequency is 10 MHz, the real-time frequency measurements with intermediate frequency and narrowband signals have a measurement mean squared error of ±2.4 Hz. Furthermore, a single measurement of the whole system only requires approximately 0.3 s to achieve fast iteration, high precision, and less calculation time.

Patient-specific dosimetry based on quantitative SPECT imaging and 3D-DFT convolution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akabani, G.; Hawkins, W.G.; Eckblade, M.B.

1999-01-01

The objective of this study was to validate the use of a 3-D discrete Fourier Transform (3D-DFT) convolution method to carry out the dosimetry for I-131 for soft tissues in radioimmunotherapy procedures. To validate this convolution method, mathematical and physical phantoms were used as a basis of comparison with Monte Carlo transport (MCT) calculations which were carried out using the EGS4 system code. The mathematical phantom consisted of a sphere containing uniform and nonuniform activity distributions. The physical phantom consisted of a cylinder containing uniform and nonuniform activity distributions. Quantitative SPECT reconstruction was carried out using the Circular Harmonic Transformmore » (CHT) algorithm.« less

Discrete Fourier transforms of nonuniformly spaced data

NASA Technical Reports Server (NTRS)

Swan, P. R.

1982-01-01

Time series or spatial series of measurements taken with nonuniform spacings have failed to yield fully to analysis using the Discrete Fourier Transform (DFT). This is due to the fact that the formal DFT is the convolution of the transform of the signal with the transform of the nonuniform spacings. Two original methods are presented for deconvolving such transforms for signals containing significant noise. The first method solves a set of linear equations relating the observed data to values defined at uniform grid points, and then obtains the desired transform as the DFT of the uniform interpolates. The second method solves a set of linear equations relating the real and imaginary components of the formal DFT directly to those of the desired transform. The results of numerical experiments with noisy data are presented in order to demonstrate the capabilities and limitations of the methods.

Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications

NASA Astrophysics Data System (ADS)

Shimojo, Fuyuki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

2008-02-01

A linear-scaling algorithm based on a divide-and-conquer (DC) scheme has been designed to perform large-scale molecular-dynamics (MD) simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT). Electronic wave functions are represented on a real-space grid, which is augmented with a coarse multigrid to accelerate the convergence of iterative solutions and with adaptive fine grids around atoms to accurately calculate ionic pseudopotentials. Spatial decomposition is employed to implement the hierarchical-grid DC-DFT algorithm on massively parallel computers. The largest benchmark tests include 11.8×106 -atom ( 1.04×1012 electronic degrees of freedom) calculation on 131 072 IBM BlueGene/L processors. The DC-DFT algorithm has well-defined parameters to control the data locality, with which the solutions converge rapidly. Also, the total energy is well conserved during the MD simulation. We perform first-principles MD simulations based on the DC-DFT algorithm, in which large system sizes bring in excellent agreement with x-ray scattering measurements for the pair-distribution function of liquid Rb and allow the description of low-frequency vibrational modes of graphene. The band gap of a CdSe nanorod calculated by the DC-DFT algorithm agrees well with the available conventional DFT results. With the DC-DFT algorithm, the band gap is calculated for larger system sizes until the result reaches the asymptotic value.

Noniterative accurate algorithm for the exact exchange potential of density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cinal, M.; Holas, A.

2007-10-15

An algorithm for determination of the exchange potential is constructed and tested. It represents a one-step procedure based on the equations derived by Krieger, Li, and Iafrate (KLI) [Phys. Rev. A 46, 5453 (1992)], implemented already as an iterative procedure by Kuemmel and Perdew [Phys. Rev. Lett. 90, 043004 (2003)]. Due to suitable transformation of the KLI equations, we can solve them avoiding iterations. Our algorithm is applied to the closed-shell atoms, from Be up to Kr, within the DFT exchange-only approximation. Using pseudospectral techniques for representing orbitals, we obtain extremely accurate values of total and orbital energies with errorsmore » at least four orders of magnitude smaller than known in the literature.« less

FDD Massive MIMO Channel Estimation With Arbitrary 2D-Array Geometry

NASA Astrophysics Data System (ADS)

Dai, Jisheng; Liu, An; Lau, Vincent K. N.

2018-05-01

This paper addresses the problem of downlink channel estimation in frequency-division duplexing (FDD) massive multiple-input multiple-output (MIMO) systems. The existing methods usually exploit hidden sparsity under a discrete Fourier transform (DFT) basis to estimate the cdownlink channel. However, there are at least two shortcomings of these DFT-based methods: 1) they are applicable to uniform linear arrays (ULAs) only, since the DFT basis requires a special structure of ULAs, and 2) they always suffer from a performance loss due to the leakage of energy over some DFT bins. To deal with the above shortcomings, we introduce an off-grid model for downlink channel sparse representation with arbitrary 2D-array antenna geometry, and propose an efficient sparse Bayesian learning (SBL) approach for the sparse channel recovery and off-grid refinement. The main idea of the proposed off-grid method is to consider the sampled grid points as adjustable parameters. Utilizing an in-exact block majorization-minimization (MM) algorithm, the grid points are refined iteratively to minimize the off-grid gap. Finally, we further extend the solution to uplink-aided channel estimation by exploiting the angular reciprocity between downlink and uplink channels, which brings enhanced recovery performance.

Design of a tight frame of 2D shearlets based on a fast non-iterative analysis and synthesis algorithm

NASA Astrophysics Data System (ADS)

Goossens, Bart; Aelterman, Jan; Luong, Hi"p.; Pižurica, Aleksandra; Philips, Wilfried

2011-09-01

The shearlet transform is a recent sibling in the family of geometric image representations that provides a traditional multiresolution analysis combined with a multidirectional analysis. In this paper, we present a fast DFT-based analysis and synthesis scheme for the 2D discrete shearlet transform. Our scheme conforms to the continuous shearlet theory to high extent, provides perfect numerical reconstruction (up to floating point rounding errors) in a non-iterative scheme and is highly suitable for parallel implementation (e.g. FPGA, GPU). We show that our discrete shearlet representation is also a tight frame and the redundancy factor of the transform is around 2.6, independent of the number of analysis directions. Experimental denoising results indicate that the transform performs the same or even better than several related multiresolution transforms, while having a significantly lower redundancy factor.

Elaborate analysis and design of filter-bank-based sensing for wideband cognitive radios

NASA Astrophysics Data System (ADS)

Maliatsos, Konstantinos; Adamis, Athanasios; Kanatas, Athanasios G.

2014-12-01

The successful operation of a cognitive radio system strongly depends on its ability to sense the radio environment. With the use of spectrum sensing algorithms, the cognitive radio is required to detect co-existing licensed primary transmissions and to protect them from interference. This paper focuses on filter-bank-based sensing and provides a solid theoretical background for the design of these detectors. Optimum detectors based on the Neyman-Pearson theorem are developed for uniform discrete Fourier transform (DFT) and modified DFT filter banks with root-Nyquist filters. The proposed sensing framework does not require frequency alignment between the filter bank of the sensor and the primary signal. Each wideband primary channel is spanned and monitored by several sensor subchannels that analyse it in narrowband signals. Filter-bank-based sensing is proved to be robust and efficient under coloured noise. Moreover, the performance of the weighted energy detector as a sensing technique is evaluated. Finally, based on the Locally Most Powerful and the Generalized Likelihood Ratio test, real-world sensing algorithms that do not require a priori knowledge are proposed and tested.

Polyphase-discrete Fourier transform spectrum analysis for the Search for Extraterrestrial Intelligence sky survey

NASA Technical Reports Server (NTRS)

Zimmerman, G. A.; Gulkis, S.

1991-01-01

The sensitivity of a matched filter-detection system to a finite-duration continuous wave (CW) tone is compared with the sensitivities of a windowed discrete Fourier transform (DFT) system and an ideal bandpass filter-bank system. These comparisons are made in the context of the NASA Search for Extraterrestrial Intelligence (SETI) microwave observing project (MOP) sky survey. A review of the theory of polyphase-DFT filter banks and its relationship to the well-known windowed-DFT process is presented. The polyphase-DFT system approximates the ideal bandpass filter bank by using as few as eight filter taps per polyphase branch. An improvement in sensitivity of approx. 3 dB over a windowed-DFT system can be obtained by using the polyphase-DFT approach. Sidelobe rejection of the polyphase-DFT system is vastly superior to the windowed-DFT system, thereby improving its performance in the presence of radio frequency interference (RFI).

Geometric interpretations of the Discrete Fourier Transform (DFT)

NASA Technical Reports Server (NTRS)

Campbell, C. W.

1984-01-01

One, two, and three dimensional Discrete Fourier Transforms (DFT) and geometric interpretations of their periodicities are presented. These operators are examined for their relationship with the two sided, continuous Fourier transform. Discrete or continuous transforms of real functions have certain symmetry properties. The symmetries are examined for the one, two, and three dimensional cases. Extension to higher dimension is straight forward.

Algorithm, applications and evaluation for protein comparison by Ramanujan Fourier transform.

PubMed

Zhao, Jian; Wang, Jiasong; Hua, Wei; Ouyang, Pingkai

2015-12-01

The amino acid sequence of a protein determines its chemical properties, chain conformation and biological functions. Protein sequence comparison is of great importance to identify similarities of protein structures and infer their functions. Many properties of a protein correspond to the low-frequency signals within the sequence. Low frequency modes in protein sequences are linked to the secondary structures, membrane protein types, and sub-cellular localizations of the proteins. In this paper, we present Ramanujan Fourier transform (RFT) with a fast algorithm to analyze the low-frequency signals of protein sequences. The RFT method is applied to similarity analysis of protein sequences with the Resonant Recognition Model (RRM). The results show that the proposed fast RFT method on protein comparison is more efficient than commonly used discrete Fourier transform (DFT). RFT can detect common frequencies as significant feature for specific protein families, and the RFT spectrum heat-map of protein sequences demonstrates the information conservation in the sequence comparison. The proposed method offers a new tool for pattern recognition, feature extraction and structural analysis on protein sequences. Copyright © 2015 Elsevier Ltd. All rights reserved.

Phase Retrieval from Modulus Using Homeomorphic Signal Processing and the Complex Cepstrum: An Algorithm for Lightning Protection Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clark, G A

2004-06-08

In general, the Phase Retrieval from Modulus problem is very difficult. In this report, we solve the difficult, but somewhat more tractable case in which we constrain the solution to a minimum phase reconstruction. We exploit the real-and imaginary part sufficiency properties of the Fourier and Hilbert Transforms of causal sequences to develop an algorithm for reconstructing spectral phase given only spectral modulus. The algorithm uses homeomorphic signal processing methods with the complex cepstrum. The formal problem of interest is: Given measurements of only the modulus {vert_bar}H(k){vert_bar} (no phase) of the Discrete Fourier Transform (DFT) of a real, finite-length, stable,more » causal time domain signal h(n), compute a minimum phase reconstruction {cflx h}(n) of the signal. Then compute the phase of {cflx h}(n) using a DFT, and exploit the result as an estimate of the phase of h(n). The development of the algorithm is quite involved, but the final algorithm and its implementation are very simple. This work was motivated by a Phase Retrieval from Modulus Problem that arose in LLNL Defense Sciences Engineering Division (DSED) projects in lightning protection for buildings. The measurements are limited to modulus-only spectra from a spectrum analyzer. However, it is desired to perform system identification on the building to compute impulse responses and transfer functions that describe the amount of lightning energy that will be transferred from the outside of the building to the inside. This calculation requires knowledge of the entire signals (both modulus and phase). The algorithm and software described in this report are proposed as an approach to phase retrieval that can be used for programmatic needs. This report presents a brief tutorial description of the mathematical problem and the derivation of the phase retrieval algorithm. The efficacy of the theory is demonstrated using simulated signals that meet the assumptions of the algorithm. We see that for the noiseless case, the reconstructions are extremely accurate. When moderate to heavy simulated white Gaussian noise was added, the algorithm performance remained reasonably robust, especially in the low frequency part of the spectrum, which is the part of most interest for lightning protection. Limitations of the algorithm include the following: (1) It does not account for noise in the given spectral modulus. Fortunately, the lightning protection signals of interest generally have a reasonably high signal-to-noise ratio (SNR). (2) The DFT length N must be even and larger than the length of the nonzero part of the measured signals. These constraints are simple to meet in practice. (3) Regardless of the properties of the actual signal h(n), the phase retrieval results are constrained to have the minimum phase property. In most problems of practical interest, these assumptions are very reasonable and probably valid. They are reasonable assumptions for Lightning Protection applications. Proposed future work includes (a) Evaluating the efficacy of the algorithm with real Lightning Protection signals from programmatic applications, (b) Performing a more rigorous analysis of noise effects, (c) Using the algorithm along with advanced system identification algorithms to estimate impulse responses and transfer functions, (d) Developing algorithms to deal with measured partial (truncated) spectral moduli, and (e) R & D of phase retrieval algorithms that specifically deal with general (not necessarily minimum phase) signals, and noisy spectral moduli.« less

Exploring two-dimensional electron gases with two-dimensional Fourier transform spectroscopy

DOE PAGES

Paul, J.; Dey, P.; Tokumoto, T.; ...

2014-10-07

The dephasing of excitons in a modulation doped single quantum well was carefully measured using time integrated four-wave mixing (FWM) and two-dimensional Fourier transform (2DFT) spectroscopy. These are the first 2DFT measurements performed on a modulation doped single quantum well. The inhomogeneous and homogeneous excitonic line widths were obtained from the diagonal and cross-diagonal profiles of the 2DFT spectra. The laser excitation density and temperature were varied and 2DFT spectra were collected. A very rapid increase of the dephasing decay, and as a result, an increase in the cross-diagonal 2DFT linewidths with temperature was observed. Furthermore, the lineshapes of themore » 2DFT spectra suggest the presence of excitation induced dephasing and excitation induced shift.« less

Secure Image Transmission over DFT-precoded OFDM-VLC systems based on Chebyshev Chaos scrambling

NASA Astrophysics Data System (ADS)

Wang, Zhongpeng; Qiu, Weiwei

2017-08-01

This paper proposes a physical layer image secure transmission scheme for discrete Fourier transform (DFT) precoded OFDM-based visible light communication systems by using Chebyshev chaos maps. In the proposed scheme, 256 subcarriers and QPSK modulation are employed. The transmitted digital signal of the image is encrypted with a Chebyshev chaos sequence. The encrypted signal is then transformed by a DFT precoding matrix to reduce the PAPR of the OFDM signal. After that, the encrypted and DFT-precoded OFDM are transmitted over a VLC channel. The simulation results show that the proposed image security transmission scheme can not only protect the DFT-precoded OFDM-based VLC from eavesdroppers but also improve BER performance.

Embedding multiple watermarks in the DFT domain using low- and high-frequency bands

NASA Astrophysics Data System (ADS)

Ganic, Emir; Dexter, Scott D.; Eskicioglu, Ahmet M.

2005-03-01

Although semi-blind and blind watermarking schemes based on Discrete Cosine Transform (DCT) or Discrete Wavelet Transform (DWT) are robust to a number of attacks, they fail in the presence of geometric attacks such as rotation, scaling, and translation. The Discrete Fourier Transform (DFT) of a real image is conjugate symmetric, resulting in a symmetric DFT spectrum. Because of this property, the popularity of DFT-based watermarking has increased in the last few years. In a recent paper, we generalized a circular watermarking idea to embed multiple watermarks in lower and higher frequencies. Nevertheless, a circular watermark is visible in the DFT domain, providing a potential hacker with valuable information about the location of the watermark. In this paper, our focus is on embedding multiple watermarks that are not visible in the DFT domain. Using several frequency bands increases the overall robustness of the proposed watermarking scheme. Specifically, our experiments show that the watermark embedded in lower frequencies is robust to one set of attacks, and the watermark embedded in higher frequencies is robust to a different set of attacks.

Golay sequences coded coherent optical OFDM for long-haul transmission

NASA Astrophysics Data System (ADS)

Qin, Cui; Ma, Xiangrong; Hua, Tao; Zhao, Jing; Yu, Huilong; Zhang, Jian

2017-09-01

We propose to use binary Golay sequences in coherent optical orthogonal frequency division multiplexing (CO-OFDM) to improve the long-haul transmission performance. The Golay sequences are generated by binary Reed-Muller codes, which have low peak-to-average power ratio and certain error correction capability. A low-complexity decoding algorithm for the Golay sequences is then proposed to recover the signal. Under same spectral efficiency, the QPSK modulated OFDM with binary Golay sequences coding with and without discrete Fourier transform (DFT) spreading (DFTS-QPSK-GOFDM and QPSK-GOFDM) are compared with the normal BPSK modulated OFDM with and without DFT spreading (DFTS-BPSK-OFDM and BPSK-OFDM) after long-haul transmission. At a 7% forward error correction code threshold (Q2 factor of 8.5 dB), it is shown that DFTS-QPSK-GOFDM outperforms DFTS-BPSK-OFDM by extending the transmission distance by 29% and 18%, in non-dispersion managed and dispersion managed links, respectively.

Improved treatment of exact exchange in Quantum ESPRESSO

DOE PAGES

Barnes, Taylor A.; Kurth, Thorsten; Carrier, Pierre; ...

2017-01-18

Here, we present an algorithm and implementation for the parallel computation of exact exchange in Quantum ESPRESSO (QE) that exhibits greatly improved strong scaling. QE is an open-source software package for electronic structure calculations using plane wave density functional theory, and supports the use of local, semi-local, and hybrid DFT functionals. Wider application of hybrid functionals is desirable for the improved simulation of electronic band energy alignments and thermodynamic properties, but the computational complexity of evaluating the exact exchange potential limits the practical application of hybrid functionals to large systems and requires efficient implementations. We demonstrate that existing implementations ofmore » hybrid DFT that utilize a single data structure for both the local and exact exchange regions of the code are significantly limited in the degree of parallelization achievable. We present a band-pair parallelization approach, in which the calculation of exact exchange is parallelized and evaluated independently from the parallelization of the remainder of the calculation, with the wavefunction data being efficiently transformed on-the-fly into a form that is optimal for each part of the calculation. For a 64 water molecule supercell, our new algorithm reduces the overall time to solution by nearly an order of magnitude.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barnes, Taylor A.; Kurth, Thorsten; Carrier, Pierre

Here, we present an algorithm and implementation for the parallel computation of exact exchange in Quantum ESPRESSO (QE) that exhibits greatly improved strong scaling. QE is an open-source software package for electronic structure calculations using plane wave density functional theory, and supports the use of local, semi-local, and hybrid DFT functionals. Wider application of hybrid functionals is desirable for the improved simulation of electronic band energy alignments and thermodynamic properties, but the computational complexity of evaluating the exact exchange potential limits the practical application of hybrid functionals to large systems and requires efficient implementations. We demonstrate that existing implementations ofmore » hybrid DFT that utilize a single data structure for both the local and exact exchange regions of the code are significantly limited in the degree of parallelization achievable. We present a band-pair parallelization approach, in which the calculation of exact exchange is parallelized and evaluated independently from the parallelization of the remainder of the calculation, with the wavefunction data being efficiently transformed on-the-fly into a form that is optimal for each part of the calculation. For a 64 water molecule supercell, our new algorithm reduces the overall time to solution by nearly an order of magnitude.« less

Comparison of discrete Fourier transform (DFT) and principal component analysis/DFT as forecasting tools for absorbance time series received by UV-visible probes installed in urban sewer systems.

PubMed

Plazas-Nossa, Leonardo; Torres, Andrés

2014-01-01

The objective of this work is to introduce a forecasting method for UV-Vis spectrometry time series that combines principal component analysis (PCA) and discrete Fourier transform (DFT), and to compare the results obtained with those obtained by using DFT. Three time series for three different study sites were used: (i) Salitre wastewater treatment plant (WWTP) in Bogotá; (ii) Gibraltar pumping station in Bogotá; and (iii) San Fernando WWTP in Itagüí (in the south part of Medellín). Each of these time series had an equal number of samples (1051). In general terms, the results obtained are hardly generalizable, as they seem to be highly dependent on specific water system dynamics; however, some trends can be outlined: (i) for UV range, DFT and PCA/DFT forecasting accuracy were almost the same; (ii) for visible range, the PCA/DFT forecasting procedure proposed gives systematically lower forecasting errors and variability than those obtained with the DFT procedure; and (iii) for short forecasting times the PCA/DFT procedure proposed is more suitable than the DFT procedure, according to processing times obtained.

Polarization Ratio Determination with Two Identical Linearly Polarized Antennas

DTIC Science & Technology

2017-01-17

Fourier transform analysis of 21 measurements with one of the antennas rotating about its axis a circular polarization ratio is derived which can be...deter- mined directly from a discrete Fourier transform (DFT) of (5). However, leakage between closely spaced DFT bins requires improving the... Fourier transform and a mechanical antenna rotation to separate the principal and opposite circular polarization components followed by a basis

Adaptive DIT-Based Fringe Tracking and Prediction at IOTA

NASA Technical Reports Server (NTRS)

Wilson, Edward; Pedretti, Ettore; Bregman, Jesse; Mah, Robert W.; Traub, Wesley A.

2004-01-01

An automatic fringe tracking system has been developed and implemented at the Infrared Optical Telescope Array (IOTA). In testing during May 2002, the system successfully minimized the optical path differences (OPDs) for all three baselines at IOTA. Based on sliding window discrete Fourier transform (DFT) calculations that were optimized for computational efficiency and robustness to atmospheric disturbances, the algorithm has also been tested extensively on off-line data. Implemented in ANSI C on the 266 MHZ PowerPC processor running the VxWorks real-time operating system, the algorithm runs in approximately 2.0 milliseconds per scan (including all three interferograms), using the science camera and piezo scanners to measure and correct the OPDs. Preliminary analysis on an extension of this algorithm indicates a potential for predictive tracking, although at present, real-time implementation of this extension would require significantly more computational capacity.

A separable two-dimensional discrete Hartley transform

NASA Technical Reports Server (NTRS)

Watson, A. B.; Poirson, A.

1985-01-01

Bracewell has proposed the Discrete Hartley Transform (DHT) as a substitute for the Discrete Fourier Transform (DFT), particularly as a means of convolution. Here, it is shown that the most natural extension of the DHT to two dimensions fails to be separate in the two dimensions, and is therefore inefficient. An alternative separable form is considered, corresponding convolution theorem is derived. That the DHT is unlikely to provide faster convolution than the DFT is also discussed.

Efficient Calculation of Exact Exchange Within the Quantum Espresso Software Package

NASA Astrophysics Data System (ADS)

Barnes, Taylor; Kurth, Thorsten; Carrier, Pierre; Wichmann, Nathan; Prendergast, David; Kent, Paul; Deslippe, Jack

Accurate simulation of condensed matter at the nanoscale requires careful treatment of the exchange interaction between electrons. In the context of plane-wave DFT, these interactions are typically represented through the use of approximate functionals. Greater accuracy can often be obtained through the use of functionals that incorporate some fraction of exact exchange; however, evaluation of the exact exchange potential is often prohibitively expensive. We present an improved algorithm for the parallel computation of exact exchange in Quantum Espresso, an open-source software package for plane-wave DFT simulation. Through the use of aggressive load balancing and on-the-fly transformation of internal data structures, our code exhibits speedups of approximately an order of magnitude for practical calculations. Additional optimizations are presented targeting the many-core Intel Xeon-Phi ``Knights Landing'' architecture, which largely powers NERSC's new Cori system. We demonstrate the successful application of the code to difficult problems, including simulation of water at a platinum interface and computation of the X-ray absorption spectra of transition metal oxides.

The extended Fourier transform for 2D spectral estimation.

PubMed

Armstrong, G S; Mandelshtam, V A

2001-11-01

We present a linear algebraic method, named the eXtended Fourier Transform (XFT), for spectral estimation from truncated time signals. The method is a hybrid of the discrete Fourier transform (DFT) and the regularized resolvent transform (RRT) (J. Chen et al., J. Magn. Reson. 147, 129-137 (2000)). Namely, it estimates the remainder of a finite DFT by RRT. The RRT estimation corresponds to solution of an ill-conditioned problem, which requires regularization. The regularization depends on a parameter, q, that essentially controls the resolution. By varying q from 0 to infinity one can "tune" the spectrum between a high-resolution spectral estimate and the finite DFT. The optimal value of q is chosen according to how well the data fits the form of a sum of complex sinusoids and, in particular, the signal-to-noise ratio. Both 1D and 2D XFT are presented with applications to experimental NMR signals. Copyright 2001 Academic Press.

Discrete Fourier Transform in a Complex Vector Space

NASA Technical Reports Server (NTRS)

Dean, Bruce H. (Inventor)

2015-01-01

An image-based phase retrieval technique has been developed that can be used on board a space based iterative transformation system. Image-based wavefront sensing is computationally demanding due to the floating-point nature of the process. The discrete Fourier transform (DFT) calculation is presented in "diagonal" form. By diagonal we mean that a transformation of basis is introduced by an application of the similarity transform of linear algebra. The current method exploits the diagonal structure of the DFT in a special way, particularly when parts of the calculation do not have to be repeated at each iteration to converge to an acceptable solution in order to focus an image.

Efficient grid-based techniques for density functional theory

NASA Astrophysics Data System (ADS)

Rodriguez-Hernandez, Juan Ignacio

Understanding the chemical and physical properties of molecules and materials at a fundamental level often requires quantum-mechanical models for these substance's electronic structure. This type of many body quantum mechanics calculation is computationally demanding, hindering its application to substances with more than a few hundreds atoms. The supreme goal of many researches in quantum chemistry---and the topic of this dissertation---is to develop more efficient computational algorithms for electronic structure calculations. In particular, this dissertation develops two new numerical integration techniques for computing molecular and atomic properties within conventional Kohn-Sham-Density Functional Theory (KS-DFT) of molecular electronic structure. The first of these grid-based techniques is based on the transformed sparse grid construction. In this construction, a sparse grid is generated in the unit cube and then mapped to real space according to the pro-molecular density using the conditional distribution transformation. The transformed sparse grid was implemented in program deMon2k, where it is used as the numerical integrator for the exchange-correlation energy and potential in the KS-DFT procedure. We tested our grid by computing ground state energies, equilibrium geometries, and atomization energies. The accuracy on these test calculations shows that our grid is more efficient than some previous integration methods: our grids use fewer points to obtain the same accuracy. The transformed sparse grids were also tested for integrating, interpolating and differentiating in different dimensions (n = 1,2,3,6). The second technique is a grid-based method for computing atomic properties within QTAIM. It was also implemented in deMon2k. The performance of the method was tested by computing QTAIM atomic energies, charges, dipole moments, and quadrupole moments. For medium accuracy, our method is the fastest one we know of.

Improving demodulation accuracy of low-coherence interferometer against spatial-frequency nonlinearity

NASA Astrophysics Data System (ADS)

Wang, Shuang; Liu, Tiegen; Jiang, Junfeng; Liu, Kun; Yin, Jinde; Wu, Fan; Zhao, Bofu; Xue, Lei; Mei, Yunqiao; Wu, Zhenhai

2013-12-01

We present an effective method to compensate the spatial-frequency nonlinearity for polarized low-coherence interferometer with location-dependent dispersion element. Through the use of location-dependent dispersive characteristics, the method establishes the exact relationship between wave number and discrete Fourier transform (DFT) serial number. The jump errors in traditional absolute phase algorithm are also avoided with nonlinearity compensation. We carried out experiments with an optical fiber Fabry-Perot (F-P) pressure sensing system to verify the effectiveness. The demodulated error is less than 0.139kPa in the range of 170kPa when using our nonlinearity compensation process in the demodulation.

REPETITA: detection and discrimination of the periodicity of protein solenoid repeats by discrete Fourier transform

PubMed Central

Marsella, Luca; Sirocco, Francesco; Trovato, Antonio; Seno, Flavio; Tosatto, Silvio C.E.

2009-01-01

Motivation: Proteins with solenoid repeats evolve more quickly than non-repetitive ones and their periodicity may be rapidly hidden at sequence level, while still evident in structure. In order to identify these repeats, we propose here a novel method based on a metric characterizing amino-acid properties (polarity, secondary structure, molecular volume, codon diversity, electric charge) using five previously derived numerical functions. Results: The five spectra of the candidate sequences coding for structural repeats, obtained by Discrete Fourier Transform (DFT), show common features allowing determination of repeat periodicity with excellent results. Moreover it is possible to introduce a phase space parameterized by two quantities related to the Fourier spectra which allow for a clear distinction between a non-homologous set of globular proteins and proteins with solenoid repeats. The DFT method is shown to be competitive with other state of the art methods in the detection of solenoid structures, while improving its performance especially in the identification of periodicities, since it is able to recognize the actual repeat length in most cases. Moreover it highlights the relevance of local structural propensities in determining solenoid repeats. Availability: A web tool implementing the algorithm presented in the article (REPETITA) is available with additional details on the data sets at the URL: http://protein.bio.unipd.it/repetita/. Contact: silvio.tosatto@unipd.it PMID:19478001

Numerical Solution of 3D Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in a Confined Environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meng, Da; Zheng, Bin; Lin, Guang

2014-08-29

We have developed efficient numerical algorithms for the solution of 3D steady-state Poisson-Nernst-Planck equations (PNP) with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are discretized by finite difference scheme and solved iteratively by Gummel method with relaxation. The Nernst-Planck equations are transformed into Laplace equations through the Slotboom transformation. Algebraic multigrid method is then applied to efficiently solve the Poisson equation and the transformed Nernst-Planck equations. A novel strategy for calculating excess chemical potentials through fast Fourier transforms is proposed which reduces computational complexity from O(N2) to O(NlogN) where N is themore » number of grid points. Integrals involving Dirac delta function are evaluated directly by coordinate transformation which yields more accurate result compared to applying numerical quadrature to an approximated delta function. Numerical results for ion and electron transport in solid electrolyte for Li ion batteries are shown to be in good agreement with the experimental data and the results from previous studies.« less

Constrained signal reconstruction from wavelet transform coefficients

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brislawn, C.M.

1991-12-31

A new method is introduced for reconstructing a signal from an incomplete sampling of its Discrete Wavelet Transform (DWT). The algorithm yields a minimum-norm estimate satisfying a priori upper and lower bounds on the signal. The method is based on a finite-dimensional representation theory for minimum-norm estimates of bounded signals developed by R.E. Cole. Cole`s work has its origins in earlier techniques of maximum-entropy spectral estimation due to Lang and McClellan, which were adapted by Steinhardt, Goodrich and Roberts for minimum-norm spectral estimation. Cole`s extension of their work provides a representation for minimum-norm estimates of a class of generalized transformsmore » in terms of general correlation data (not just DFT`s of autocorrelation lags, as in spectral estimation). One virtue of this great generality is that it includes the inverse DWT. 20 refs.« less

Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO-LUMO and NLO properties of O-methoxybenzaldehyde based on DFT calculations

NASA Astrophysics Data System (ADS)

Vennila, P.; Govindaraju, M.; Venkatesh, G.; Kamal, C.

2016-05-01

Fourier transform - Infra red (FT-IR) and Fourier transform - Raman (FT-Raman) spectroscopic techniques have been carried out to analyze O-methoxy benzaldehyde (OMB) molecule. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT). The vibrational analysis of stable isomer of OMB has been carried out by FT-IR and FT-Raman in combination with theoretical method simultaneously. The first-order hyperpolarizability and the anisotropy polarizability invariant were computed by DFT method. The atomic charges, hardness, softness, ionization potential, electronegativity, HOMO-LUMO energies, and electrophilicity index have been calculated. The 13C and 1H Nuclear magnetic resonance (NMR) have also been obtained by GIAO method. Molecular electronic potential (MEP) has been calculated by the DFT calculation method. Electronic excitation energies, oscillator strength and excited states characteristics were computed by the closed-shell singlet calculation method.

Genetic algorithm based approach to investigate doped metal oxide materials: Application to lanthanide-doped ceria

NASA Astrophysics Data System (ADS)

Hooper, James; Ismail, Arif; Giorgi, Javier B.; Woo, Tom K.

2010-06-01

A genetic algorithm (GA)-inspired method to effectively map out low-energy configurations of doped metal oxide materials is presented. Specialized mating and mutation operations that do not alter the identity of the parent metal oxide have been incorporated to efficiently sample the metal dopant and oxygen vacancy sites. The search algorithms have been tested on lanthanide-doped ceria (L=Sm,Gd,Lu) with various dopant concentrations. Using both classical and first-principles density-functional-theory (DFT) potentials, we have shown the methodology reproduces the results of recent systematic searches of doped ceria at low concentrations (3.2% L2O3 ) and identifies low-energy structures of concentrated samarium-doped ceria (3.8% and 6.6% L2O3 ) which relate to the experimental and theoretical findings published thus far. We introduce a tandem classical/DFT GA algorithm in which an inexpensive classical potential is first used to generate a fit gene pool of structures to enhance the overall efficiency of the computationally demanding DFT-based GA search.

The multifacet graphically contracted function method. II. A general procedure for the parameterization of orthogonal matrices and its application to arc factors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shepard, Ron; Brozell, Scott R.; Gidofalvi, Gergely

2014-08-14

Practical algorithms are presented for the parameterization of orthogonal matrices Q ∈ R {sup m×n} in terms of the minimal number of essential parameters (φ). Both square n = m and rectangular n < m situations are examined. Two separate kinds of parameterizations are considered, one in which the individual columns of Q are distinct, and the other in which only Span(Q) is significant. The latter is relevant to chemical applications such as the representation of the arc factors in the multifacet graphically contracted function method and the representation of orbital coefficients in SCF and DFT methods. The parameterizations aremore » represented formally using products of elementary Householder reflector matrices. Standard mathematical libraries, such as LAPACK, may be used to perform the basic low-level factorization, reduction, and other algebraic operations. Some care must be taken with the choice of phase factors in order to ensure stability and continuity. The transformation of gradient arrays between the Q and (φ) parameterizations is also considered. Operation counts for all factorizations and transformations are determined. Numerical results are presented which demonstrate the robustness, stability, and accuracy of these algorithms.« less

Final Technical Report [Scalable methods for electronic excitations and optical responses of nanostructures: mathematics to algorithms to observables

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saad, Yousef

2014-03-19

The master project under which this work is funded had as its main objective to develop computational methods for modeling electronic excited-state and optical properties of various nanostructures. The specific goals of the computer science group were primarily to develop effective numerical algorithms in Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT). There were essentially four distinct stated objectives. The first objective was to study and develop effective numerical algorithms for solving large eigenvalue problems such as those that arise in Density Functional Theory (DFT) methods. The second objective was to explore so-called linear scaling methods ormore » Methods that avoid diagonalization. The third was to develop effective approaches for Time-Dependent DFT (TDDFT). Our fourth and final objective was to examine effective solution strategies for other problems in electronic excitations, such as the GW/Bethe-Salpeter method, and quantum transport problems.« less

Analog 65/130 nm CMOS 5 GHz Sub-Arrays with ROACH-2 FPGA Beamformers for Hybrid Aperture-Array Receivers

DTIC Science & Technology

2017-03-20

sub-array, which is based on all-pass filters (APFs) is realized using 130 nm CMOS technology. Approximate- discrete Fourier transform (a-DFT...fixed beams are directed at known directions [9]. The proposed approximate- discrete Fourier transform (a-DFT) based multi-beamformer [9] yields L...to digital conversion daughter board. occurs in the discrete time domain (in ROACH-2 FPGA platform) following signal digitization (see Figs. 1(d) and

DFT algorithms for bit-serial GaAs array processor architectures

NASA Technical Reports Server (NTRS)

Mcmillan, Gary B.

1988-01-01

Systems and Processes Engineering Corporation (SPEC) has developed an innovative array processor architecture for computing Fourier transforms and other commonly used signal processing algorithms. This architecture is designed to extract the highest possible array performance from state-of-the-art GaAs technology. SPEC's architectural design includes a high performance RISC processor implemented in GaAs, along with a Floating Point Coprocessor and a unique Array Communications Coprocessor, also implemented in GaAs technology. Together, these data processors represent the latest in technology, both from an architectural and implementation viewpoint. SPEC has examined numerous algorithms and parallel processing architectures to determine the optimum array processor architecture. SPEC has developed an array processor architecture with integral communications ability to provide maximum node connectivity. The Array Communications Coprocessor embeds communications operations directly in the core of the processor architecture. A Floating Point Coprocessor architecture has been defined that utilizes Bit-Serial arithmetic units, operating at very high frequency, to perform floating point operations. These Bit-Serial devices reduce the device integration level and complexity to a level compatible with state-of-the-art GaAs device technology.

The Fourier analysis of biological transients.

PubMed

Harris, C M

1998-08-31

With modern computing technology the digital implementation of the Fourier transform is widely available, mostly in the form of the fast Fourier transform (FFT). Although the FFT has become almost synonymous with the Fourier transform, it is a fast numerical technique for computing the discrete Fourier transform (DFT) of a finite sequence of sampled data. The DFT is not directly equivalent to the continuous Fourier transform of the underlying biological signal, which becomes important when analyzing biological transients. Although this distinction is well known by some, for many it leads to confusion in how to interpret the FFT of biological data, and in how to precondition data so as to yield a more accurate Fourier transform using the FFT. We review here the fundamentals of Fourier analysis with emphasis on the analysis of transient signals. As an example of a transient, we consider the human saccade to illustrate the pitfalls and advantages of various Fourier analyses.

Frequency Management for Electromagnetic Continuous Wave Conductivity Meters

PubMed Central

Mazurek, Przemyslaw; Putynkowski, Grzegorz

2016-01-01

Ground conductivity meters use electromagnetic fields for the mapping of geological variations, like the determination of water amount, depending on ground layers, which is important for the state analysis of embankments. The VLF band is contaminated by numerous natural and artificial electromagnetic interference signals. Prior to the determination of ground conductivity, the meter’s working frequency is not possible, due to the variable frequency of the interferences. Frequency management based on the analysis of the selected band using track-before-detect (TBD) algorithms, which allows dynamical frequency changes of the conductivity of the meter transmitting part, is proposed in the paper. Naive maximum value search, spatio-temporal TBD (ST-TBD), Viterbi TBD and a new algorithm that uses combined ST-TBD and Viterbi TBD are compared. Monte Carlo tests are provided for the numerical analysis of the properties for a single interference signal in the considered band, and a new approach based on combined ST-TBD and Viterbi algorithms shows the best performance. The considered algorithms process spectrogram data for the selected band, so DFT (Discrete Fourier Transform) could be applied for the computation of the spectrogram. Real–time properties, related to the latency, are discussed also, and it is shown that TBD algorithms are feasible for real applications. PMID:27070608

Frequency Management for Electromagnetic Continuous Wave Conductivity Meters.

PubMed

Mazurek, Przemyslaw; Putynkowski, Grzegorz

2016-04-07

Ground conductivity meters use electromagnetic fields for the mapping of geological variations, like the determination of water amount, depending on ground layers, which is important for the state analysis of embankments. The VLF band is contaminated by numerous natural and artificial electromagnetic interference signals. Prior to the determination of ground conductivity, the meter's working frequency is not possible, due to the variable frequency of the interferences. Frequency management based on the analysis of the selected band using track-before-detect (TBD) algorithms, which allows dynamical frequency changes of the conductivity of the meter transmitting part, is proposed in the paper. Naive maximum value search, spatio-temporal TBD (ST-TBD), Viterbi TBD and a new algorithm that uses combined ST-TBD and Viterbi TBD are compared. Monte Carlo tests are provided for the numerical analysis of the properties for a single interference signal in the considered band, and a new approach based on combined ST-TBD and Viterbi algorithms shows the best performance. The considered algorithms process spectrogram data for the selected band, so DFT (Discrete Fourier Transform) could be applied for the computation of the spectrogram. Real-time properties, related to the latency, are discussed also, and it is shown that TBD algorithms are feasible for real applications.

Density functional theory: Foundations reviewed

NASA Astrophysics Data System (ADS)

Kryachko, Eugene S.; Ludeña, Eduardo V.

2014-11-01

Guided by the above motto (quotation), we review a broad range of issues lying at the foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in our everyday computational study of atoms and molecules, solids and nano-materials, and which lies at the heart of modern many-body computational technologies. The key goal is to demonstrate that there are definitely the ways to improve DFT. We start by considering DFT in the larger context provided by reduced density matrix theory (RDMT) and natural orbital functional theory (NOFT), and examine the implications that N-representability conditions on the second-order reduced density matrix (2-RDM) have not only on RDMT and NOFT but, also, by extension, on the functionals of DFT. This examination is timely in view of the fact that necessary and sufficient N-representability conditions on the 2-RDM have recently been attained. In the second place, we review some problems appearing in the original formulation of the first Hohenberg-Kohn theorem which is still a subject of some controversy. In this vein we recall Lieb's comment on this proof and the extension to this proof given by Pino et al. (2009), and in this context examine the conditions that must be met in order that the one-to-one correspondence between ground-state densities and external potentials remains valid for finite subspaces (namely, the subspaces where all Kohn-Sham solutions are obtained in practical applications). We also consider the issue of whether the Kohn-Sham equations can be derived from basic principles or whether they are postulated. We examine this problem in relation to ab initio DFT. The possibility of postulating arbitrary Kohn-Sham-type equations, where the effective potential is by definition some arbitrary mixture of local and non-local terms, is discussed. We also deal with the issue of whether there exists a universal functional, or whether one should advocate instead the construction of problem-geared functionals. These problems are discussed by making reference to ab initio DFT as well as to the local-scaling-transformation version of DFT, LS-DFT. In addition, we examine the question of the accuracy of approximate exchange-correlation functionals in the light of their non-observance of the variational principle. Why do approximate functionals yield reasonable (and accurate) descriptions of many molecular and condensed matter properties? Are the conditions imposed on exchange and correlation functionals sufficiently adequate to produce accurate semi-empirical functionals? In this respect, we consider the question of whether the results reflect a true approach to chemical accuracy or are just the outcome of a virtuoso-like performance which cannot be systematically improved. We discuss the issue of the accuracy of the contemporary DFT results by contrasting them to those obtained by the alternative RDMT and NOFT. We discuss the possibility of improving DFT functionals by applying in a systematic way the N-representability conditions on the 2-RDM. In this respect, we emphasize the possibility of constructing 2-matrices in the context of the local scaling transformation version of DFT to which the N-representability condition of RDM theory may be applied. We end up our revision of HKS-DFT by considering some of the problems related to spin symmetry and discuss some current issues dealing with a proper treatment of open-shell systems. We are particularly concerned, as in the rest of this paper, mostly with foundational issues arising in the construction of functionals. We dedicate the whole Section 4 to the local-scaling transformation version of density functional theory, LS-DFT. The reason is that in this theory some of the fundamental problems that appear in HKS-DFT, have been solved. For example, in LS-DFT the functionals are, in principle, designed to fulfill v- and N-representability conditions from the outset. This is possible because LS-DFT is based on density transformation (local-scaling of coordinates proceeds through density transformation) and so, because these functionals are constructed from prototype N-particle wavefunctions, the ensuing density functionals already have built-in N-representability conditions. This theory is presented in great detail with the purpose of illustrating an alternative way to HKS-DFT which could be used to improve the construction of HKS-DFT functionals. Let us clearly indicate, however, that although appealing from a theoretical point of view, the actual application of LS-DFT to large systems has not taken place mostly because of technical difficulties. Thus, our aim in introducing this theory is to foster a better understanding of its foundations with the hope that it may promote a cross-hybridization with the already existing approaches. Also, to complete our previous discussion on symmetry, in particular, spin-symmetry, we discuss this issue from the perspective of LS-DFT. Finally, in Section 6, we discuss dispersion molecular forces emphasizing their relevance to DFT approaches.

Optimal Non-Invasive Fault Classification Model for Packaged Ceramic Tile Quality Monitoring Using MMW Imaging

NASA Astrophysics Data System (ADS)

Agarwal, Smriti; Singh, Dharmendra

2016-04-01

Millimeter wave (MMW) frequency has emerged as an efficient tool for different stand-off imaging applications. In this paper, we have dealt with a novel MMW imaging application, i.e., non-invasive packaged goods quality estimation for industrial quality monitoring applications. An active MMW imaging radar operating at 60 GHz has been ingeniously designed for concealed fault estimation. Ceramic tiles covered with commonly used packaging cardboard were used as concealed targets for undercover fault classification. A comparison of computer vision-based state-of-the-art feature extraction techniques, viz, discrete Fourier transform (DFT), wavelet transform (WT), principal component analysis (PCA), gray level co-occurrence texture (GLCM), and histogram of oriented gradient (HOG) has been done with respect to their efficient and differentiable feature vector generation capability for undercover target fault classification. An extensive number of experiments were performed with different ceramic tile fault configurations, viz., vertical crack, horizontal crack, random crack, diagonal crack along with the non-faulty tiles. Further, an independent algorithm validation was done demonstrating classification accuracy: 80, 86.67, 73.33, and 93.33 % for DFT, WT, PCA, GLCM, and HOG feature-based artificial neural network (ANN) classifier models, respectively. Classification results show good capability for HOG feature extraction technique towards non-destructive quality inspection with appreciably low false alarm as compared to other techniques. Thereby, a robust and optimal image feature-based neural network classification model has been proposed for non-invasive, automatic fault monitoring for a financially and commercially competent industrial growth.

An Efficient Implementation For Real Time Applications Of The Wigner-Ville Distribution

NASA Astrophysics Data System (ADS)

Boashash, Boualem; Black, Peter; Whitehouse, Harper J.

1986-03-01

The Wigner-Ville Distribution (WVD) is a valuable tool for time-frequency signal analysis. In order to implement the WVD in real time an efficient algorithm and architecture have been developed which may be implemented with commercial components. This algorithm successively computes the analytic signal corresponding to the input signal, forms a weighted kernel function and analyses the kernel via a Discrete Fourier Transform (DFT). To evaluate the analytic signal required by the algorithm it is shown that the time domain definition implemented as a finite impulse response (FIR) filter is practical and more efficient than the frequency domain definition of the analytic signal. The windowed resolution of the WVD in the frequency domain is shown to be similar to the resolution of a windowed Fourier Transform. A real time signal processsor has been designed for evaluation of the WVD analysis system. The system is easily paralleled and can be configured to meet a variety of frequency and time resolutions. The arithmetic unit is based on a pair of high speed VLSI floating-point multiplier and adder chips. Dual operand buses and an independent result bus maximize data transfer rates. The system is horizontally microprogrammed and utilizes a full instruction pipeline. Each microinstruction specifies two operand addresses, a result location, the type of arithmetic and the memory configuration. input and output is via shared memory blocks with front-end processors to handle data transfers during the non access periods of the analyzer.

Ternary alloy material prediction using genetic algorithm and cluster expansion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Chong

2015-12-01

This thesis summarizes our study on the crystal structures prediction of Fe-V-Si system using genetic algorithm and cluster expansion. Our goal is to explore and look for new stable compounds. We started from the current ten known experimental phases, and calculated formation energies of those compounds using density functional theory (DFT) package, namely, VASP. The convex hull was generated based on the DFT calculations of the experimental known phases. Then we did random search on some metal rich (Fe and V) compositions and found that the lowest energy structures were body centered cube (bcc) underlying lattice, under which we didmore » our computational systematic searches using genetic algorithm and cluster expansion. Among hundreds of the searched compositions, thirteen were selected and DFT formation energies were obtained by VASP. The stability checking of those thirteen compounds was done in reference to the experimental convex hull. We found that the composition, 24-8-16, i.e., Fe 3VSi 2 is a new stable phase and it can be very inspiring to the future experiments.« less

Geometric Representations for Discrete Fourier Transforms

NASA Technical Reports Server (NTRS)

Cambell, C. W.

1986-01-01

Simple geometric representations show symmetry and periodicity of discrete Fourier transforms (DFT's). Help in visualizing requirements for storing and manipulating transform value in computations. Representations useful in any number of dimensions, but particularly in one-, two-, and three-dimensional cases often encountered in practice.

OH-initiated transformation and hydrolysis of aspirin in AOPs system: DFT and experimental studies.

PubMed

He, Lin; Sun, Xiaomin; Zhu, Fanping; Ren, Shaojie; Wang, Shuguang

2017-08-15

Advanced oxidation processes (AOPs) are widely used in wastewater treatment of pharmaceutical and personal care products (PPCPs). In this work, the OH-initiated transformation as well as the hydrolysis of a typical PPCPs, aspirin, was investigated using density functional theory (DFT) calculations and laboratory experiments. For DFT calculations, the frontier electron densities and bond dissociation energies were analyzed. Profiles of the potential energy surface were constructed, and all the possible pathways were discussed. Additionally, rate constants for each pathway were calculated with transition state theory (TST) method. UV/H 2 O 2 experiments of aspirin were performed and degradation intermediates were identified by UPLC-MS-MS analysis. Different findings from previous experimental works were reported that the H-abstraction pathways at methyl position were dominated and OH-addition pathways on benzene ring were also favored. Meantime, hydroxyl ASA was confirmed as the main stable intermediate. Moreover, it was the first time to use DFT method to investigate the hydrolysis mechanisms of organic ester compound. Copyright © 2017 Elsevier B.V. All rights reserved.

CCD correlation techniques

NASA Technical Reports Server (NTRS)

Hewes, C. R.; Bosshart, P. W.; Eversole, W. L.; Dewit, M.; Buss, D. D.

1976-01-01

Two CCD techniques were discussed for performing an N-point sampled data correlation between an input signal and an electronically programmable reference function. The design and experimental performance of an implementation of the direct time correlator utilizing two analog CCDs and MOS multipliers on a single IC were evaluated. The performance of a CCD implementation of the chirp z transform was described, and the design of a new CCD integrated circuit for performing correlation by multiplication in the frequency domain was presented. This chip provides a discrete Fourier transform (DFT) or inverse DFT, multipliers, and complete support circuitry for the CCD CZT. The two correlation techniques are compared.

Towards an ab initio description of correlated materials

NASA Astrophysics Data System (ADS)

Yee, Chuck-Hou

Strongly-correlated materials are a rich playground for physical phenomena, exhibiting complex phase diagrams with many competing orders. Ab initio insights into materials combined with physical ideas provide the ability to identify the organizing principles driving the correlated electronic behavior and pursue first-principles design of new compounds. Realistic modeling of correlated materials is an active area of research, especially with the recent merger of density functional theory (DFT) with dynamical mean-field theory (DMFT). This thesis is structured in two parts. The first describes the methods and algorithmic developments which drive advances in DFT+DMFT. In Ch. 2 and 3, we provide an overview of the two foundational theories, DMFT and DFT. In the second half of Ch. 3, we describe some of the principles guiding the combination of the two theories to form DFT+DMFT. In Ch. 4, we describe the algorithm lying at the heart of modern DFT+DMFT implementations, the hybridization expansion formulation of continuous-time quantum monte carlo (CTQMC) for the general Anderson impurity problem, as well as a fast rejection algorithm for speeding-up the local trace evaluation. The final chapter in the methods section describes an algorithm for direct sampling of the partition function, and thus the free energy and entropy, of simple Anderson impurity models within CTQMC. The second part of the thesis is a collection of applications of our ab initio approach to key correlated materials. We first apply our method to plutonium binary alloys (Ch. 6), which when supplemented with slave-boson mean-field theory, allows us to understand the observed photoemission spectra. Ch. 7 describes the computation of spectra and optical conductivity for rare-earth nickelates grown as epitaxial thin films. In the final two chapters, we turn our attention to the high-temperature superconductors. In the first, we show that the charge-transfer energy is a key chemical variable which controls the superconducting transition temperatures across the cuprate families. In the second, we extend this idea towards first-principles design of cuprates by exploring a new family of copper oxysulfides.

Anatase-rutile phase transformation of titanium dioxide bulk material: a DFT + U approach

NASA Astrophysics Data System (ADS)

Vu, Nam H.; Le, Hieu V.; Cao, Thi M.; Pham, Viet V.; Le, Hung M.; Nguyen-Manh, Duc

2012-10-01

The anatase-rutile phase transformation of TiO2 bulk material is investigated using a density functional theory (DFT) approach in this study. According to the calculations employing the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with the Vanderbilt ultrasoft pseudopotential, it is suggested that the anatase phase is more energetically stable than rutile, which is in variance with the experimental observations. Consequently, the DFT + U method is employed in order to predict the correct structural stability in titania from electronic-structure-based total energy calculations. The Hubbard U term is determined by examining the band structure of rutile with various values of U from 3 to 10 eV. At U = 5 eV, a theoretical bandgap for rutile is obtained as 3.12 eV, which is in very good agreement with the reported experimental bandgap. Hence, we choose the DFT + U method (with U = 5 eV) to investigate the transformation pathway using the newly-developed solid-state nudged elastic band (ss-NEB) method, and consequently obtain an intermediate transition structure that is 9.794 eV per four-TiO2 above the anatase phase. When the Ti-O bonds in the transition state are examined using charge density analysis, seven Ti-O bonds (out of 24 bonds in the anatase unit cell) are broken, and this result is in excellent agreement with a previous experimental study (Penn and Banfield 1999 Am. Miner. 84 871-6).

Experimental investigations on airborne gravimetry based on compressed sensing.

PubMed

Yang, Yapeng; Wu, Meiping; Wang, Jinling; Zhang, Kaidong; Cao, Juliang; Cai, Shaokun

2014-03-18

Gravity surveys are an important research topic in geophysics and geodynamics. This paper investigates a method for high accuracy large scale gravity anomaly data reconstruction. Based on the airborne gravimetry technology, a flight test was carried out in China with the strap-down airborne gravimeter (SGA-WZ) developed by the Laboratory of Inertial Technology of the National University of Defense Technology. Taking into account the sparsity of airborne gravimetry by the discrete Fourier transform (DFT), this paper proposes a method for gravity anomaly data reconstruction using the theory of compressed sensing (CS). The gravity anomaly data reconstruction is an ill-posed inverse problem, which can be transformed into a sparse optimization problem. This paper uses the zero-norm as the objective function and presents a greedy algorithm called Orthogonal Matching Pursuit (OMP) to solve the corresponding minimization problem. The test results have revealed that the compressed sampling rate is approximately 14%, the standard deviation of the reconstruction error by OMP is 0.03 mGal and the signal-to-noise ratio (SNR) is 56.48 dB. In contrast, the standard deviation of the reconstruction error by the existing nearest-interpolation method (NIPM) is 0.15 mGal and the SNR is 42.29 dB. These results have shown that the OMP algorithm can reconstruct the gravity anomaly data with higher accuracy and fewer measurements.

Experimental Investigations on Airborne Gravimetry Based on Compressed Sensing

PubMed Central

Yang, Yapeng; Wu, Meiping; Wang, Jinling; Zhang, Kaidong; Cao, Juliang; Cai, Shaokun

2014-01-01

Gravity surveys are an important research topic in geophysics and geodynamics. This paper investigates a method for high accuracy large scale gravity anomaly data reconstruction. Based on the airborne gravimetry technology, a flight test was carried out in China with the strap-down airborne gravimeter (SGA-WZ) developed by the Laboratory of Inertial Technology of the National University of Defense Technology. Taking into account the sparsity of airborne gravimetry by the discrete Fourier transform (DFT), this paper proposes a method for gravity anomaly data reconstruction using the theory of compressed sensing (CS). The gravity anomaly data reconstruction is an ill-posed inverse problem, which can be transformed into a sparse optimization problem. This paper uses the zero-norm as the objective function and presents a greedy algorithm called Orthogonal Matching Pursuit (OMP) to solve the corresponding minimization problem. The test results have revealed that the compressed sampling rate is approximately 14%, the standard deviation of the reconstruction error by OMP is 0.03 mGal and the signal-to-noise ratio (SNR) is 56.48 dB. In contrast, the standard deviation of the reconstruction error by the existing nearest-interpolation method (NIPM) is 0.15 mGal and the SNR is 42.29 dB. These results have shown that the OMP algorithm can reconstruct the gravity anomaly data with higher accuracy and fewer measurements. PMID:24647125

Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations.

PubMed

Joseph, Lynnette; Sajan, D; Chaitanya, K; Isac, Jayakumary

2014-03-25

The conformational behavior and structural stability of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene (TDBE) were investigated by using density functional theory (DFT) method with the B3LYP/6-311++G(d,p) basis set combination. The vibrational wavenumbers of TDBE were computed at DFT level and complete vibrational assignments were made on the basis of normal coordinate analysis calculations (NCA). The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compound. The infrared and Raman spectra were also predicted from the calculated intensities. The observed Fourier transform infrared (FTIR) and Fourier transform (FT) Raman vibrational wavenumbers were analyzed and compared with the theoretically predicted vibrational spectra. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). Copyright © 2013 Elsevier B.V. All rights reserved.

Simultaneous storage of medical images in the spatial and frequency domain: a comparative study.

PubMed

Nayak, Jagadish; Bhat, P Subbanna; Acharya U, Rajendra; Uc, Niranjan

2004-06-05

Digital watermarking is a technique of hiding specific identification data for copyright authentication. This technique is adapted here for interleaving patient information with medical images, to reduce storage and transmission overheads. The patient information is encrypted before interleaving with images to ensure greater security. The bio-signals are compressed and subsequently interleaved with the image. This interleaving is carried out in the spatial domain and Frequency domain. The performance of interleaving in the spatial, Discrete Fourier Transform (DFT), Discrete Cosine Transform (DCT) and Discrete Wavelet Transform (DWT) coefficients is studied. Differential pulse code modulation (DPCM) is employed for data compression as well as encryption and results are tabulated for a specific example. It can be seen from results, the process does not affect the picture quality. This is attributed to the fact that the change in LSB of a pixel changes its brightness by 1 part in 256. Spatial and DFT domain interleaving gave very less %NRMSE as compared to DCT and DWT domain. The Results show that spatial domain the interleaving, the %NRMSE was less than 0.25% for 8-bit encoded pixel intensity. Among the frequency domain interleaving methods, DFT was found to be very efficient.

Techniques for Computing the DFT Using the Residue Fermat Number Systems and VLSI

NASA Technical Reports Server (NTRS)

Truong, T. K.; Chang, J. J.; Hsu, I. S.; Pei, D. Y.; Reed, I. S.

1985-01-01

The integer complex multiplier and adder over the direct sum of two copies of a finite field is specialized to the direct sum of the rings of integers modulo Fermat numbers. Such multiplications and additions can be used in the implementation of a discrete Fourier transform (DFT) of a sequence of complex numbers. The advantage of the present approach is that the number of multiplications needed for the DFT can be reduced substantially over the previous approach. The architectural designs using this approach are regular, simple, expandable and, therefore, naturally suitable for VLSI implementation.

Unraveling the Planar-Globular Transition in Gold Nanoclusters through Evolutionary Search

DOE PAGES

Kinaci, Alper; Narayanan, Badri; Sen, Fatih G.; ...

2016-11-28

Au nanoclusters are of technological relevance for catalysis, photonics, sensors, and of fundamental scientific interest owing to planar to globular structural transformation at an anomalously high number of atoms i.e. in the range 12-14. The nature and causes of this transition remain a mystery. In order to unravel this conundrum, high throughput density functional theory (DFT) calculations, coupled with a global structural optimization scheme based on a modified genetic algorithm (GA) are conducted. Furthermore, more than 20,000 Au 12, Au 13, and Au 14 nanoclusters are evaluated. With any DFT functional, globular and planar structures coexist across the size rangemore » of interest. Contrary to what was previously believed, the planar-globular transition is gradual at room temperature rather than a sharp transition. The effects of anionicity, s-d band hybridization and long range interactions on the dimensional transition are quantified by using the structures adjacent to minima. Anionicity marginally changes the relative stability of the clusters. The degree of s-d hybridization is varied via changing the Hubbard U value which corroborate that s-d hybridization alone does not stabilize planar structures. van der Waals interactions, on the other hand, stabilize globular structures. Our results elucidate the balance between the different reasons of the dimensional transition in gold nanoclusters.« less

Method and system for dynamic probabilistic risk assessment

NASA Technical Reports Server (NTRS)

Dugan, Joanne Bechta (Inventor); Xu, Hong (Inventor)

2013-01-01

The DEFT methodology, system and computer readable medium extends the applicability of the PRA (Probabilistic Risk Assessment) methodology to computer-based systems, by allowing DFT (Dynamic Fault Tree) nodes as pivot nodes in the Event Tree (ET) model. DEFT includes a mathematical model and solution algorithm, supports all common PRA analysis functions and cutsets. Additional capabilities enabled by the DFT include modularization, phased mission analysis, sequence dependencies, and imperfect coverage.

Spectral analysis of the Earth's topographic potential via 2D-DFT: a new data-based degree variance model to degree 90,000

NASA Astrophysics Data System (ADS)

Rexer, Moritz; Hirt, Christian

2015-09-01

Classical degree variance models (such as Kaula's rule or the Tscherning-Rapp model) often rely on low-resolution gravity data and so are subject to extrapolation when used to describe the decay of the gravity field at short spatial scales. This paper presents a new degree variance model based on the recently published GGMplus near-global land areas 220 m resolution gravity maps (Geophys Res Lett 40(16):4279-4283, 2013). We investigate and use a 2D-DFT (discrete Fourier transform) approach to transform GGMplus gravity grids into degree variances. The method is described in detail and its approximation errors are studied using closed-loop experiments. Focus is placed on tiling, azimuth averaging, and windowing effects in the 2D-DFT method and on analytical fitting of degree variances. Approximation errors of the 2D-DFT procedure on the (spherical harmonic) degree variance are found to be at the 10-20 % level. The importance of the reference surface (sphere, ellipsoid or topography) of the gravity data for correct interpretation of degree variance spectra is highlighted. The effect of the underlying mass arrangement (spherical or ellipsoidal approximation) on the degree variances is found to be crucial at short spatial scales. A rule-of-thumb for transformation of spectra between spherical and ellipsoidal approximation is derived. Application of the 2D-DFT on GGMplus gravity maps yields a new degree variance model to degree 90,000. The model is supported by GRACE, GOCE, EGM2008 and forward-modelled gravity at 3 billion land points over all land areas within the SRTM data coverage and provides gravity signal variances at the surface of the topography. The model yields omission errors of 9 mGal for gravity (1.5 cm for geoid effects) at scales of 10 km, 4 mGal (1 mm) at 2-km scales, and 2 mGal (0.2 mm) at 1-km scales.

Pulse Propagation Effects in Optical 2D Fourier-Transform Spectroscopy: Theory.

PubMed

Spencer, Austin P; Li, Hebin; Cundiff, Steven T; Jonas, David M

2015-04-30

A solution to Maxwell's equations in the three-dimensional frequency domain is used to calculate rephasing two-dimensional Fourier transform (2DFT) spectra of the D2 line of atomic rubidium vapor in argon buffer gas. Experimental distortions from the spatial propagation of pulses through the sample are simulated in 2DFT spectra calculated for the homogeneous Bloch line shape model. Spectral features that appear at optical densities of up to 3 are investigated. As optical density increases, absorptive and dispersive distortions start with peak shape broadening, progress to peak splitting, and ultimately result in a previously unexplored coherent transient twisting of the split peaks. In contrast to the low optical density limit, where the 2D peak shape for the Bloch model depends only on the total dephasing time, these distortions of the 2D peak shape at finite optical density vary with the waiting time and the excited state lifetime through coherent transient effects. Experiment-specific conditions are explored, demonstrating the effects of varying beam overlap within the sample and of pseudo-time domain filtering. For beam overlap starting at the sample entrance, decreasing the length of beam overlap reduces the line width along the ωτ axis but also reduces signal intensity. A pseudo-time domain filter, where signal prior to the center of the last excitation pulse is excluded from the FID-referenced 2D signal, reduces propagation distortions along the ωt axis. It is demonstrated that 2DFT rephasing spectra cannot take advantage of an excitation-detection transformation that can eliminate propagation distortions in 2DFT relaxation spectra. Finally, the high optical density experimental 2DFT spectrum of rubidium vapor in argon buffer gas [J. Phys. Chem. A 2013, 117, 6279-6287] is quantitatively compared, in line width, in depth of peak splitting, and in coherent transient peak twisting, to a simulation with optical density higher than that reported.

Accounting for the Spatial Observation Window in the 2-D Fourier Transform Analysis of Shear Wave Attenuation.

PubMed

Rouze, Ned C; Deng, Yufeng; Palmeri, Mark L; Nightingale, Kathryn R

2017-10-01

Recent measurements of shear wave propagation in viscoelastic materials have been analyzed by constructing the 2-D Fourier transform (2DFT) of the shear wave signal and measuring the phase velocity c(ω) and attenuation α(ω) from the peak location and full width at half-maximum (FWHM) of the 2DFT signal at discrete frequencies. However, when the shear wave is observed over a finite spatial range, the 2DFT signal is a convolution of the true signal and the observation window, and measurements using the FWHM can yield biased results. In this study, we describe a method to account for the size of the spatial observation window using a model of the 2DFT signal and a non-linear, least-squares fitting procedure to determine c(ω) and α(ω). Results from the analysis of finite-element simulation data agree with c(ω) and α(ω) calculated from the material parameters used in the simulation. Results obtained in a viscoelastic phantom indicate that the measured attenuation is independent of the observation window and agree with measurements of c(ω) and α(ω) obtained using the previously described progressive phase and exponential decay analysis. Copyright © 2017 World Federation for Ultrasound in Medicine & Biology. Published by Elsevier Inc. All rights reserved.

Simultaneous storage of medical images in the spatial and frequency domain: A comparative study

PubMed Central

Nayak, Jagadish; Bhat, P Subbanna; Acharya U, Rajendra; UC, Niranjan

2004-01-01

Background Digital watermarking is a technique of hiding specific identification data for copyright authentication. This technique is adapted here for interleaving patient information with medical images, to reduce storage and transmission overheads. Methods The patient information is encrypted before interleaving with images to ensure greater security. The bio-signals are compressed and subsequently interleaved with the image. This interleaving is carried out in the spatial domain and Frequency domain. The performance of interleaving in the spatial, Discrete Fourier Transform (DFT), Discrete Cosine Transform (DCT) and Discrete Wavelet Transform (DWT) coefficients is studied. Differential pulse code modulation (DPCM) is employed for data compression as well as encryption and results are tabulated for a specific example. Results It can be seen from results, the process does not affect the picture quality. This is attributed to the fact that the change in LSB of a pixel changes its brightness by 1 part in 256. Spatial and DFT domain interleaving gave very less %NRMSE as compared to DCT and DWT domain. Conclusion The Results show that spatial domain the interleaving, the %NRMSE was less than 0.25% for 8-bit encoded pixel intensity. Among the frequency domain interleaving methods, DFT was found to be very efficient. PMID:15180899

Application of wavelet and Fuorier transforms as powerful alternatives for derivative spectrophotometry in analysis of binary mixtures: A comparative study

NASA Astrophysics Data System (ADS)

Hassan, Said A.; Abdel-Gawad, Sherif A.

2018-02-01

Two signal processing methods, namely, Continuous Wavelet Transform (CWT) and the second was Discrete Fourier Transform (DFT) were introduced as alternatives to the classical Derivative Spectrophotometry (DS) in analysis of binary mixtures. To show the advantages of these methods, a comparative study was performed on a binary mixture of Naltrexone (NTX) and Bupropion (BUP). The methods were compared by analyzing laboratory prepared mixtures of the two drugs. By comparing performance of the three methods, it was proved that CWT and DFT methods are more efficient and advantageous in analysis of mixtures with overlapped spectra than DS. The three signal processing methods were adopted for the quantification of NTX and BUP in pure and tablet forms. The adopted methods were validated according to the ICH guideline where accuracy, precision and specificity were found to be within appropriate limits.

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shimojo, Fuyuki; Hattori, Shinnosuke; Department of Physics, Kumamoto University, Kumamoto 860-8555

We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). In DCR, the DC phase constructs globally informed, overlapping local-domain solutions, which in the recombine phase are synthesized into a global solution encompassing large spatiotemporal scales. For the DC phase, we design a lean divide-and-conquer (LDC) DFT algorithm, which significantly reduces the prefactor of the O(N) computational cost for N electrons by applying a density-adaptive boundary condition at themore » peripheries of the DC domains. Our globally scalable and locally efficient solver is based on a hybrid real-reciprocal space approach that combines: (1) a highly scalable real-space multigrid to represent the global charge density; and (2) a numerically efficient plane-wave basis for local electronic wave functions and charge density within each domain. Hybrid space-band decomposition is used to implement the LDC-DFT algorithm on parallel computers. A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786 432 cores for a 50.3 × 10{sup 6}-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16 661 atoms is performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles. As an example of the recombine phase, LDC-DFT electronic structures are used as a basis set to describe global photoexcitation dynamics with nonadiabatic QMD (NAQMD) and kinetic Monte Carlo (KMC) methods. The NAQMD simulations are based on the linear response time-dependent density functional theory to describe electronic excited states and a surface-hopping approach to describe transitions between the excited states. A series of techniques are employed for efficiently calculating the long-range exact exchange correction and excited-state forces. The NAQMD trajectories are analyzed to extract the rates of various excitonic processes, which are then used in KMC simulation to study the dynamics of the global exciton flow network. This has allowed the study of large-scale photoexcitation dynamics in 6400-atom amorphous molecular solid, reaching the experimental time scales.« less

Machine Learning-Aided, Robust Wideband Spectrum Sensing for Cognitive Radios

DTIC Science & Technology

2015-06-12

to even Approved for public release; distribution is unlimited. 2 on the order of a giga -Hertz (GHz). Due to wide bandwidth and noncontiguous...Frequency Band CS Compressive Sampling DFT Discrete Fourier Transform EMI Electro Magnetic Interference FFT Fast Fourier Transform GHz Giga Hertz Hz Hertz

Comparison of step-down and binary search algorithms for determination of defibrillation threshold in humans.

PubMed

Shorofsky, Stephen R; Peters, Robert W; Rashba, Eric J; Gold, Michael R

2004-02-01

Determination of DFT is an integral part of ICD implantation. Two commonly used methods of DFT determination, the step-down method and the binary search method, were compared in 44 patients undergoing ICD testing for standard clinical indications. The step-down protocol used an initial shock of 18 J. The binary search method began with a shock energy of 9 J and successive shock energies were increased or decreased depending on the success of the previous shock. The DFT was defined as the lowest energy that successfully terminated ventricular fibrillation. The binary search method has the advantage of requiring a predetermined number of shocks, but some have questioned its accuracy. The study found that (mean) DFT obtained by the step-down method was 8.2 +/- 5.0, whereas by the binary search method DFT was 8.1 +/- 0.7 J, P = NS. DFT differed by no more than one step between methods in 32 (71%) of patients. The number of shocks required to determine DFT by the step-down method was 4.6 +/- 1.4, whereas by definition, the binary search method always required three shocks. In conclusion, the binary search method is preferable because it is of comparable efficacy and requires fewer shocks.

Control Circuitry for High Speed VLSI (Very Large Scale Integration) Winograd Fourier Transform Processors.

DTIC Science & Technology

1985-12-01

Office of Scientific Research , and Air Force Space Division are sponsoring research for the development of a high speed DFT processor. This DFT...to the arithmetic circuitry through a master/slave 11-15 %v OPR ONESHOT OUTPUT OUTPUT .., ~ INITIALIZATION COLUMN’ 00 N DONE CUTRPLANE PLAtNE Figure...Since the TSP is an NP-complete problem, many mathematicians, operations researchers , computer scientists and the like have proposed heuristic

Discrete Fourier Transform-Based Multivariate Image Analysis: Application to Modeling of Aromatase Inhibitory Activity.

PubMed

Barigye, Stephen J; Freitas, Matheus P; Ausina, Priscila; Zancan, Patricia; Sola-Penna, Mauro; Castillo-Garit, Juan A

2018-02-12

We recently generalized the formerly alignment-dependent multivariate image analysis applied to quantitative structure-activity relationships (MIA-QSAR) method through the application of the discrete Fourier transform (DFT), allowing for its application to noncongruent and structurally diverse chemical compound data sets. Here we report the first practical application of this method in the screening of molecular entities of therapeutic interest, with human aromatase inhibitory activity as the case study. We developed an ensemble classification model based on the two-dimensional (2D) DFT MIA-QSAR descriptors, with which we screened the NCI Diversity Set V (1593 compounds) and obtained 34 chemical compounds with possible aromatase inhibitory activity. These compounds were docked into the aromatase active site, and the 10 most promising compounds were selected for in vitro experimental validation. Of these compounds, 7419 (nonsteroidal) and 89 201 (steroidal) demonstrated satisfactory antiproliferative and aromatase inhibitory activities. The obtained results suggest that the 2D-DFT MIA-QSAR method may be useful in ligand-based virtual screening of new molecular entities of therapeutic utility.

Fate of Lu(III) sorbed on 2-line ferrihydrite at pH 5.7 and aged for 12 years at room temperature. II: insights from STEM-EDXS and DFT calculations.

PubMed

Yokosawa, Tadahiro; Prestat, Eric; Polly, Robert; Bouby, Muriel; Dardenne, Kathy; Finck, Nicolas; Haigh, Sarah J; Denecke, Melissa A; Geckeis, Horst

2018-04-18

Transformation products of two-line ferrihydrite associated with Lu(III) were studied after 12 years of aging using aberration-corrected high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM), high-efficiency energy-dispersive X-ray spectroscopy (EDXS), and density functional theory (DFT). The transformation products consisted of hematite nanoparticles with overgrown goethite needles. High-efficiency STEM-EDXS revealed that Lu is only associated with goethite needles, and atomic-resolution HAADF-STEM reveals structural incorporation of Lu within goethite, partially replacing structural Fe sites. This finding corroborates those recently obtained by AsFlFFF and EXAFS spectroscopy on the same sample (Finck et al. 2018). DFT calculations indicate that Lu incorporation within goethite or hematite are almost equally likely, suggesting that experimental parameters such as temperature and reaction time which affect reaction kinetics, play important roles in determining the Lu uptake. It seems likely that these results may be transferable to predict the behavior of chemically homologous trivalent actinides.

Optimization of training sequence for DFT-spread DMT signal in optical access network with direct detection utilizing DML.

PubMed

Li, Fan; Li, Xinying; Yu, Jianjun; Chen, Lin

2014-09-22

We experimentally demonstrated the transmission of 79.86-Gb/s discrete-Fourier-transform spread 32 QAM discrete multi-tone (DFT-spread 32 QAM-DMT) signal over 20-km standard single-mode fiber (SSMF) utilizing directly modulated laser (DML). The experimental results show DFT-spread effectively reduces Peak-to-Average Power Ratio (PAPR) of DMT signal, and also well overcomes narrowband interference and high frequencies power attenuation. We compared different types of training sequence (TS) symbols and found that the optimized TS for channel estimation is the symbol with digital BPSK/QPSK modulation format due to its best performance against optical link noise during channel estimation.

Vibrational spectroscopy and DFT calculations of flavonoid derriobtusone A

NASA Astrophysics Data System (ADS)

Marques, A. N. L.; Mendes Filho, J.; Freire, P. T. C.; Santos, H. S.; Albuquerque, M. R. J. R.; Bandeira, P. N.; Leite, R. V.; Braz-Filho, R.; Gusmão, G. O. M.; Nogueira, C. E. S.; Teixeira, A. M. R.

2017-02-01

Flavonoids are secondary metabolites of plants which perform various functions. One subclass of flavonoid is auronol that can present immunostimulating activity. In this work Fourier-Transform Infrared with Attenuated Total Reflectance (FTIR-ATR) and Fourier-Transform Raman (FT-Raman) spectra of an auronol, derriobtusone A (C18H12O4), were obtained at room temperature. Theoretical calculations using Density Functional Theory (DFT) were performed in order to assign the normal modes and to interpret the spectra of the derriobtusone A molecule. The FTIR-ATR and FT-Raman spectra of the crystal, were recorded at room temperature in the regions 600 cm-1 to 4000 cm-1 and 40 cm-1 to 4000 cm-1, respectively. The normal modes of vibrations were obtained using Density Functional Theory with B3LYP functional and 6-31G+ (d,p) basis set. The calculated frequencies are in good agreement with those obtained experimentally. Detailed assignments of the normal modes present in both the Fourier-Transform infrared and the Fourier-Transform Raman spectra of the crystal are given.

Structure-conserving spontaneous transformations between nanoparticles

NASA Astrophysics Data System (ADS)

Krishnadas, K. R.; Baksi, Ananya; Ghosh, Atanu; Natarajan, Ganapati; Pradeep, Thalappil

2016-11-01

Ambient, structure- and topology-preserving chemical reactions between two archetypal nanoparticles, Ag25(SR)18 and Au25(SR)18, are presented. Despite their geometric robustness and electronic stability, reactions between them in solution produce alloys, AgmAun(SR)18 (m+n=25), keeping their M25(SR)18 composition, structure and topology intact. We demonstrate that a mixture of Ag25(SR)18 and Au25(SR)18 can be transformed to any arbitrary alloy composition, AgmAun(SR)18 (n=1-24), merely by controlling the reactant compositions. We capture one of the earliest events of the process, namely the formation of the dianionic adduct, (Ag25Au25(SR)36)2-, by electrospray ionization mass spectrometry. Molecular docking simulations and density functional theory (DFT) calculations also suggest that metal atom exchanges occur through the formation of an adduct between the two clusters. DFT calculations further confirm that metal atom exchanges are thermodynamically feasible. Such isomorphous transformations between nanoparticles imply that microscopic pieces of matter can be transformed completely to chemically different entities, preserving their structures, at least in the nanometric regime.

Spectroscopic and DFT Study of RhIII Chloro Complex Transformation in Alkaline Solutions.

PubMed

Vasilchenko, Danila B; Berdyugin, Semen N; Korenev, Sergey V; O'Kennedy, Sean; Gerber, Wilhelmus J

2017-09-05

The hydrolysis of [RhCl 6 ] 3- in NaOH-water solutions was studied by spectrophotometric methods. The reaction proceeds via successive substitution of chloride with hydroxide to quantitatively form [Rh(OH) 6 ] 3- . Ligand substitution kinetics was studied in an aqueous 0.434-1.085 M NaOH matrix in the temperature range 5.5-15.3 °C. Transformation of [RhCl 6 ] 3- into [RhCl 5 (OH)] 3- was found to be the rate-determining step with activation parameters of ΔH † = 105 ± 4 kJ mol -1 and ΔS † = 59 ± 10 J K -1 mol -1 . The coordinated hydroxo ligand(s) induces rapid ligand substitution to form [Rh(OH) 6 ] 3- . By simulating ligand substitution as a dissociative mechanism, using density functional theory (DFT), we can now explain the relatively fast and slow kinetics of chloride substitution in basic and acidic matrices, respectively. Moreover, the DFT calculated activation energies corroborated experimental data that the kinetic stereochemical sequence of [RhCl 6 ] 3- hydrolysis in an acidic solution proceeds as [RhCl 6 ] 3- → [RhCl 5 (H 2 O)] 2- → cis-[RhCl 4 (H 2 O) 2 ] - . However, DFT calculations predict in a basic solution the trans route of substitution [RhCl 6 ] 3- → [RhCl 5 (OH)] 3- → trans-[RhCl 4 (OH) 2 ] 3- is kinetically favored.

The force distribution probability function for simple fluids by density functional theory.

PubMed

Rickayzen, G; Heyes, D M

2013-02-28

Classical density functional theory (DFT) is used to derive a formula for the probability density distribution function, P(F), and probability distribution function, W(F), for simple fluids, where F is the net force on a particle. The final formula for P(F) ∝ exp(-AF(2)), where A depends on the fluid density, the temperature, and the Fourier transform of the pair potential. The form of the DFT theory used is only applicable to bounded potential fluids. When combined with the hypernetted chain closure of the Ornstein-Zernike equation, the DFT theory for W(F) agrees with molecular dynamics computer simulations for the Gaussian and bounded soft sphere at high density. The Gaussian form for P(F) is still accurate at lower densities (but not too low density) for the two potentials, but with a smaller value for the constant, A, than that predicted by the DFT theory.

Investigations of Topological Surface States in Sb (111) Ultrathin Films by STM/STS Experiments and DFT Calculations

NASA Astrophysics Data System (ADS)

Luo, Ziyu; Yao, Guanggeng; Xu, Wentao; Feng, Yuanping; Wang, Xue-Sen

2014-03-01

Bulk Sb was regarded as a semimetal with a nontrivial topological order. It is worth exploring whether the Sb ultrathin film has the potential to be an elementary topological insulator. In the presence of quantum confinement effect, we investigated the evolution of topological surface states in Sb (111) ultrathin films with different thickness by the scanning tunneling microscopy/ spectroscopy (STM/STS) experiments and density functional theory (DFT) calculations. By comparing the quasiparticle interference (QPI) patterns obtained from Fourier-transform scanning tunneling spectroscopy (FT-STS) and from DFT calculations, we successfully derive the spin properties of topological surface states on Sb (111) ultrathin films. In addition, based on the DFT calculations, the 8BL Sb (111) ultrathin film was proved to possess up to 30% spinseparated topological surface states within the bandgap. Therefore, the highquality 8BL Sb (111) ultrathin film could be regarded as an elementary topological insulator.

A Real-Time Convolution Algorithm and Architecture with Applications in SAR Processing

DTIC Science & Technology

1993-10-01

multidimensional lOnnulation of the DFT and convolution. IEEE-ASSP, ASSP-25(3):239-242, June 1977. [6] P. Hoogenboom et al. Definition study PHARUS: final...algorithms and Ihe role of lhe tensor product. IEEE-ASSP, ASSP-40( 1 2):292 J-2930, December 1992. 181 P. Hoogenboom , P. Snoeij. P.J. Koomen. and H

Techniques for computing the discrete Fourier transform using the quadratic residue Fermat number systems

NASA Technical Reports Server (NTRS)

Truong, T. K.; Chang, J. J.; Hsu, I. S.; Pei, D. Y.; Reed, I. S.

1986-01-01

The complex integer multiplier and adder over the direct sum of two copies of finite field developed by Cozzens and Finkelstein (1985) is specialized to the direct sum of the rings of integers modulo Fermat numbers. Such multiplication over the rings of integers modulo Fermat numbers can be performed by means of two integer multiplications, whereas the complex integer multiplication requires three integer multiplications. Such multiplications and additions can be used in the implementation of a discrete Fourier transform (DFT) of a sequence of complex numbers. The advantage of the present approach is that the number of multiplications needed to compute a systolic array of the DFT can be reduced substantially. The architectural designs using this approach are regular, simple, expandable and, therefore, naturally suitable for VLSI implementation.

Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP.

PubMed

Vitale, Valerio; Dziedzic, Jacek; Dubois, Simon M-M; Fangohr, Hans; Skylaris, Chris-Kriton

2015-07-14

Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFT-MD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in the understanding and assignment of experimental peaks and bands at finite temperature, particularly in the case of floppy molecules. Linear-scaling DFT methods can be used to study large and complex systems, such as peptides, DNA strands, amorphous solids, and molecules in solution. Here, we present the implementation of DFT-MD IR spectroscopy in the ONETEP linear-scaling code. In addition, two methods for partitioning the dipole moment within the ONETEP framework are presented. Dipole moment partitioning allows us to compute spectra of molecules in solution, which fully include the effects of the solvent, while at the same time removing the solvent contribution from the spectra.

On the computation of molecular surface correlations for protein docking using fourier techniques.

PubMed

Sakk, Eric

2007-08-01

The computation of surface correlations using a variety of molecular models has been applied to the unbound protein docking problem. Because of the computational complexity involved in examining all possible molecular orientations, the fast Fourier transform (FFT) (a fast numerical implementation of the discrete Fourier transform (DFT)) is generally applied to minimize the number of calculations. This approach is rooted in the convolution theorem which allows one to inverse transform the product of two DFTs in order to perform the correlation calculation. However, such a DFT calculation results in a cyclic or "circular" correlation which, in general, does not lead to the same result as the linear correlation desired for the docking problem. In this work, we provide computational bounds for constructing molecular models used in the molecular surface correlation problem. The derived bounds are then shown to be consistent with various intuitive guidelines previously reported in the protein docking literature. Finally, these bounds are applied to different molecular models in order to investigate their effect on the correlation calculation.

A Scalable O(N) Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Osei-Kuffuor, Daniel; Fattebert, Jean-Luc

2014-01-01

Traditional algorithms for first-principles molecular dynamics (FPMD) simulations only gain a modest capability increase from current petascale computers, due to their O(N 3) complexity and their heavy use of global communications. To address this issue, we are developing a truly scalable O(N) complexity FPMD algorithm, based on density functional theory (DFT), which avoids global communications. The computational model uses a general nonorthogonal orbital formulation for the DFT energy functional, which requires knowledge of selected elements of the inverse of the associated overlap matrix. We present a scalable algorithm for approximately computing selected entries of the inverse of the overlap matrix,more » based on an approximate inverse technique, by inverting local blocks corresponding to principal submatrices of the global overlap matrix. The new FPMD algorithm exploits sparsity and uses nearest neighbor communication to provide a computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic orbitals are confined, and a cutoff beyond which the entries of the overlap matrix can be omitted when computing selected entries of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to O(100K) atoms on O(100K) processors, with a wall-clock time of O(1) minute per molecular dynamics time step.« less

Mesoscale models for stacking faults, deformation twins and martensitic transformations: Linking atomistics to continuum

NASA Astrophysics Data System (ADS)

Kibey, Sandeep A.

We present a hierarchical approach that spans multiple length scales to describe defect formation---in particular, formation of stacking faults (SFs) and deformation twins---in fcc crystals. We link the energy pathways (calculated here via ab initio density functional theory, DFT) associated with formation of stacking faults and twins to corresponding heterogeneous defect nucleation models (described through mesoscale dislocation mechanics). Through the generalized Peieirls-Nabarro model, we first correlate the width of intrinsic SFs in fcc alloy systems to their nucleation pathways called generalized stacking fault energies (GSFE). We then establish a qualitative dependence of twinning tendency in fee metals and alloys---specifically, in pure Cu and dilute Cu-xAl (x= 5.0 and 8.3 at.%)---on their twin-energy pathways called the generalized planar fault energies (GPFE). We also link the twinning behavior of Cu-Al alloys to their electronic structure by determining the effect of solute Al on the valence charge density redistribution at the SF through ab initio DFT. Further, while several efforts have been undertaken to incorporate twinning for predicting stress-strain response of fcc materials, a fundamental law for critical twinning stress has not yet emerged. We resolve this long-standing issue by linking quantitatively the twin-energy pathways (GPFE) obtained via ab initio DFT to heterogeneous, dislocation-based twin nucleation models. We establish an analytical expression that quantitatively predicts the critical twinning stress in fcc metals in agreement with experiments without requiring any empiricism at any length scale. Our theory connects twinning stress to twin-energy pathways and predicts a monotonic relation between stress and unstable twin stacking fault energy revealing the physics of twinning. We further demonstrate that the theory holds for fcc alloys as well. Our theory inherently accounts for directional nature of twinning which available qualitative models do not necessarily account for. Finally, we extend the present work to martensitic transformations and determine the energy pathway for B2→B19 transformation in NiTi. Based on our ab initio DFT calculations, we propose a combined distortion-shuffle pathway for B2→B19 transformation in NiTi. Our results indicate that in NiTi, a barrier of 0.48 mRyd/atom (relative to B2 phase) must be overcome to transform the parent B2 into orthorhombic B19 phase.

Collaborative Wideband Compressed Signal Detection in Interplanetary Internet

NASA Astrophysics Data System (ADS)

Wang, Yulin; Zhang, Gengxin; Bian, Dongming; Gou, Liang; Zhang, Wei

2014-07-01

As the development of autonomous radio in deep space network, it is possible to actualize communication between explorers, aircrafts, rovers and satellites, e.g. from different countries, adopting different signal modes. The first mission to enforce the autonomous radio is to detect signals of the explorer autonomously without disturbing the original communication. This paper develops a collaborative wideband compressed signal detection approach for InterPlaNetary (IPN) Internet where there exist sparse active signals in the deep space environment. Compressed sensing (CS) can be utilized by exploiting the sparsity of IPN Internet communication signal, whose useful frequency support occupies only a small portion of an entirely wide spectrum. An estimate of the signal spectrum can be obtained by using reconstruction algorithms. Against deep space shadowing and channel fading, multiple satellites collaboratively sense and make a final decision according to certain fusion rule to gain spatial diversity. A couple of novel discrete cosine transform (DCT) and walsh-hadamard transform (WHT) based compressed spectrum detection methods are proposed which significantly improve the performance of spectrum recovery and signal detection. Finally, extensive simulation results are presented to show the effectiveness of our proposed collaborative scheme for signal detection in IPN Internet. Compared with the conventional discrete fourier transform (DFT) based method, our DCT and WHT based methods reduce computational complexity, decrease processing time, save energy and enhance probability of detection.

Multimillion atom simulations of dynamics of oxidation of an aluminum nanoparticle and nanoindentation on ceramics.

PubMed

Vashishta, Priya; Kalia, Rajiv K; Nakano, Aiichiro

2006-03-02

We have developed a first-principles-based hierarchical simulation framework, which seamlessly integrates (1) a quantum mechanical description based on the density functional theory (DFT), (2) multilevel molecular dynamics (MD) simulations based on a reactive force field (ReaxFF) that describes chemical reactions and polarization, a nonreactive force field that employs dynamic atomic charges, and an effective force field (EFF), and (3) an atomistically informed continuum model to reach macroscopic length scales. For scalable hierarchical simulations, we have developed parallel linear-scaling algorithms for (1) DFT calculation based on a divide-and-conquer algorithm on adaptive multigrids, (2) chemically reactive MD based on a fast ReaxFF (F-ReaxFF) algorithm, and (3) EFF-MD based on a space-time multiresolution MD (MRMD) algorithm. On 1920 Intel Itanium2 processors, we have demonstrated 1.4 million atom (0.12 trillion grid points) DFT, 0.56 billion atom F-ReaxFF, and 18.9 billion atom MRMD calculations, with parallel efficiency as high as 0.953. Through the use of these algorithms, multimillion atom MD simulations have been performed to study the oxidation of an aluminum nanoparticle. Structural and dynamic correlations in the oxide region are calculated as well as the evolution of charges, surface oxide thickness, diffusivities of atoms, and local stresses. In the microcanonical ensemble, the oxidizing reaction becomes explosive in both molecular and atomic oxygen environments, due to the enormous energy release associated with Al-O bonding. In the canonical ensemble, an amorphous oxide layer of a thickness of approximately 40 angstroms is formed after 466 ps, in good agreement with experiments. Simulations have been performed to study nanoindentation on crystalline, amorphous, and nanocrystalline silicon nitride and silicon carbide. Simulation on nanocrystalline silicon carbide reveals unusual deformation mechanisms in brittle nanophase materials, due to coexistence of brittle grains and soft amorphous-like grain boundary phases. Simulations predict a crossover from intergranular continuous deformation to intragrain discrete deformation at a critical indentation depth.

JDFTx: Software for joint density-functional theory

DOE PAGES

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.; ...

2017-11-14

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes

NASA Astrophysics Data System (ADS)

Ng, T. Y.; Yeak, S. H.; Liew, K. M.

2008-02-01

A multiscale technique is developed that couples empirical molecular dynamics (MD) and ab initio density functional theory (DFT). An overlap handshaking region between the empirical MD and ab initio DFT regions is formulated and the interaction forces between the carbon atoms are calculated based on the second-generation reactive empirical bond order potential, the long-range Lennard-Jones potential as well as the quantum-mechanical DFT derived forces. A density of point algorithm is also developed to track all interatomic distances in the system, and to activate and establish the DFT and handshaking regions. Through parallel computing, this multiscale method is used here to study the dynamic behavior of single-walled carbon nanotubes (SWCNTs) under asymmetrical axial compression. The detection of sideways buckling due to the asymmetrical axial compression is reported and discussed. It is noted from this study on SWCNTs that the MD results may be stiffer compared to those with electron density considerations, i.e. first-principle ab initio methods.

JDFTx: Software for joint density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

DTIC Science & Technology

2017-10-31

of isolated molecules and that of bulk systems. DFT calculated absorption spectra represent quantitative estimates that can be correlated with...spectra, can be correlated with the presence of these hydrocarbons (see reference [1]). Accordingly, the molecular structure and IR absorption spectra of...associated with different types of ambient molecules, e.g., H2O, in order to apply background subtraction or spectral-signature- correlation algorithms

Pressure-induced structural transformations of the Zintl phase sodium silicide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cabrera, Raul Quesada; Salamat, Ashkan; Barkalov, Oleg I.

The high-pressure behaviour of NaSi has been studied using Raman spectroscopy and angle-dispersive synchrotron X-ray diffraction to observe the onset of structural phase transformations and potential oligomerisation into anionic Si nanoclusters with extended dimensionality. Our studies reveal a first structural transformation occurring at 8-10 GPa, followed by irreversible amorphisation above 15 GPa, suggesting the formation of Si-Si bonds with oxidation of the Si{sup -} species and reduction of Na{sup +} to metallic sodium. We have combined our experimental studies with DFT calculations to assist in the analysis of the structural behaviour of NaSi at high pressure. - Abstract: The high-pressuremore » behaviour of NaSi has been studied using Raman spectroscopy and angle-dispersive synchrotron X-ray diffraction. Our studies reveal a first structural transformation occurring at 8-10 GPa, followed by irreversible amorphisation, suggesting the formation of Si-Si bonds with oxidation of the Si{sup -} species and reduction of Na{sup +} to metallic sodium. We have combined our experimental studies with DFT calculations to assist in the analysis of the structural behaviour of NaSi at high pressure. Display Omitted« less

Two-dimensional auto-correlation analysis and Fourier-transform analysis of second-harmonic-generation image for quantitative analysis of collagen fiber in human facial skin

NASA Astrophysics Data System (ADS)

Ogura, Yuki; Tanaka, Yuji; Hase, Eiji; Yamashita, Toyonobu; Yasui, Takeshi

2018-02-01

We compare two-dimensional auto-correlation (2D-AC) analysis and two-dimensional Fourier transform (2D-FT) for evaluation of age-dependent structural change of facial dermal collagen fibers caused by intrinsic aging and extrinsic photo-aging. The age-dependent structural change of collagen fibers for female subjects' cheek skin in their 20s, 40s, and 60s were more noticeably reflected in 2D-AC analysis than in 2D-FT analysis. Furthermore, 2D-AC analysis indicated significantly higher correlation with the skin elasticity measured by Cutometer® than 2D-AC analysis. 2D-AC analysis of SHG image has a high potential for quantitative evaluation of not only age-dependent structural change of collagen fibers but also skin elasticity.

A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies.

PubMed

Vilella, Laia; Conde, Ana; Balcells, David; Díaz-Requejo, M Mar; Lledós, Agustí; Pérez, Pedro J

2017-12-01

A dual mechanism for direct benzene catalytic hydroxylation is described. Experimental studies and DFT calculations have provided a mechanistic explanation for the acid-free, Tp x Cu-catalyzed hydroxylation of benzene with hydrogen peroxide (Tp x = hydrotrispyrazolylborate ligand). In contrast with other catalytic systems that promote this transformation through Fenton-like pathways, this system operates through a copper-oxyl intermediate that may interact with the arene ring following two different, competitive routes: (a) electrophilic aromatic substitution, with the copper-oxyl species acting as the formal electrophile, and (b) the so-called rebound mechanism, in which the hydrogen is abstracted by the Cu-O moiety prior to the C-O bond formation. Both pathways contribute to the global transformation albeit to different extents, the electrophilic substitution route seeming to be largely favoured.

Time stretch dispersive Fourier transform based single-shot pulse-by-pulse spectrum measurement using a pulse-repetition-frequency-variable gain-switched laser

NASA Astrophysics Data System (ADS)

Furukawa, Hideaki; Makino, Takeshi; Wang, Xiaomin; Kobayashi, Tetsuya; Asghari, Mohammad H.; Trinh, Paul; Jalali, Bahram; Man, Wai Sing; Tsang, Kwong Shing; Wada, Naoya

2018-02-01

The time stretch dispersive Fourier Transform (TS-DFT) technique based on a fiber chromatic dispersion is a powerful tool for pulse-by-pulse single-shot spectrum measurement for highrepetition rate optical pulses. The distributed feedback laser diode (DFB-LD) with the gain switch operation can flexibly change the pulse repetition frequency (PRF). In this paper, we newly introduce a semiconductor gain-switched DFB-LD operating from 1 MHz up to 1 GHz PRF into the TS-DFT based spectrum measurement system to improve the flexibility and the operability. The pulse width can be below 2 ps with a pulse compression technique. We successfully measure the spectrum of each optical pulse at 1 GHz, 100 MHz, and 10 MHz PRF, and demonstrate the flexibility of the measurement system.

Robust 3D DFT video watermarking

NASA Astrophysics Data System (ADS)

Deguillaume, Frederic; Csurka, Gabriela; O'Ruanaidh, Joseph J.; Pun, Thierry

1999-04-01

This paper proposes a new approach for digital watermarking and secure copyright protection of videos, the principal aim being to discourage illicit copying and distribution of copyrighted material. The method presented here is based on the discrete Fourier transform (DFT) of three dimensional chunks of video scene, in contrast with previous works on video watermarking where each video frame was marked separately, or where only intra-frame or motion compensation parameters were marked in MPEG compressed videos. Two kinds of information are hidden in the video: a watermark and a template. Both are encoded using an owner key to ensure the system security and are embedded in the 3D DFT magnitude of video chunks. The watermark is a copyright information encoded in the form of a spread spectrum signal. The template is a key based grid and is used to detect and invert the effect of frame-rate changes, aspect-ratio modification and rescaling of frames. The template search and matching is performed in the log-log-log map of the 3D DFT magnitude. The performance of the presented technique is evaluated experimentally and compared with a frame-by-frame 2D DFT watermarking approach.

Improvements on non-equilibrium and transport Green function techniques: The next-generation TRANSIESTA

NASA Astrophysics Data System (ADS)

Papior, Nick; Lorente, Nicolás; Frederiksen, Thomas; García, Alberto; Brandbyge, Mads

2017-03-01

We present novel methods implemented within the non-equilibrium Green function code (NEGF) TRANSIESTA based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes (Ne ≥ 1) with individual chemical potentials and electronic temperatures. We describe its novel methods for electrostatic gating, contour optimizations, and assertion of charge conservation, as well as the newly implemented algorithms for optimized and scalable matrix inversion, performance-critical pivoting, and hybrid parallelization. Additionally, a generic NEGF "post-processing" code (TBTRANS/PHTRANS) for electron and phonon transport is presented with several novelties such as Hamiltonian interpolations, Ne ≥ 1 electrode capability, bond-currents, generalized interface for user-defined tight-binding transport, transmission projection using eigenstates of a projected Hamiltonian, and fast inversion algorithms for large-scale simulations easily exceeding 106 atoms on workstation computers. The new features of both codes are demonstrated and bench-marked for relevant test systems.

Multi-Beam Radio Frequency (RF) Aperture Arrays Using Multiplierless Approximate Fast Fourier Transform (FFT)

DTIC Science & Technology

2017-08-01

filtering, correlation and radio- astronomy . In this report approximate transforms that closely follow the DFT have been studied and found. The approximate...communications, data networks, sensor networks, cognitive radio, radar and beamforming, imaging, filtering, correlation and radio- astronomy . FFTs efficiently...public release; distribution is unlimited. 4.3 Digital Hardware and Design Architectures Collaboration for Astronomy Signal Processing and Electronics

HYBRID FAST HANKEL TRANSFORM ALGORITHM FOR ELECTROMAGNETIC MODELING

EPA Science Inventory

A hybrid fast Hankel transform algorithm has been developed that uses several complementary features of two existing algorithms: Anderson's digital filtering or fast Hankel transform (FHT) algorithm and Chave's quadrature and continued fraction algorithm. A hybrid FHT subprogram ...

Fast algorithms for transforming back and forth between a signed permutation and its equivalent simple permutation.

PubMed

Gog, Simon; Bader, Martin

2008-10-01

The problem of sorting signed permutations by reversals is a well-studied problem in computational biology. The first polynomial time algorithm was presented by Hannenhalli and Pevzner in 1995. The algorithm was improved several times, and nowadays the most efficient algorithm has a subquadratic running time. Simple permutations played an important role in the development of these algorithms. Although the latest result of Tannier et al. does not require simple permutations, the preliminary version of their algorithm as well as the first polynomial time algorithm of Hannenhalli and Pevzner use the structure of simple permutations. More precisely, the latter algorithms require a precomputation that transforms a permutation into an equivalent simple permutation. To the best of our knowledge, all published algorithms for this transformation have at least a quadratic running time. For further investigations on genome rearrangement problems, the existence of a fast algorithm for the transformation could be crucial. Another important task is the back transformation, i.e. if we have a sorting on the simple permutation, transform it into a sorting on the original permutation. Again, the naive approach results in an algorithm with quadratic running time. In this paper, we present a linear time algorithm for transforming a permutation into an equivalent simple permutation, and an O(n log n) algorithm for the back transformation of the sorting sequence.

Solid harmonic wavelet scattering for predictions of molecule properties

NASA Astrophysics Data System (ADS)

Eickenberg, Michael; Exarchakis, Georgios; Hirn, Matthew; Mallat, Stéphane; Thiry, Louis

2018-06-01

We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory (DFT). Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which we compute invariant "solid harmonic scattering coefficients" that account for different types of interactions at different scales. Multilinear regressions of various physical properties of molecules are computed from these invariant coefficients. Numerical experiments show that these regressions have near state-of-the-art performance, even with relatively few training examples. Predictions over small sets of scattering coefficients can reach a DFT precision while being interpretable.

Thermal density functional theory, ensemble density functional theory, and potential functional theory for warm dense matter

NASA Astrophysics Data System (ADS)

Pribram-Jones, Aurora

Warm dense matter (WDM) is a high energy phase between solids and plasmas, with characteristics of both. It is present in the centers of giant planets, within the earth's core, and on the path to ignition of inertial confinement fusion. The high temperatures and pressures of warm dense matter lead to complications in its simulation, as both classical and quantum effects must be included. One of the most successful simulation methods is density functional theory-molecular dynamics (DFT-MD). Despite great success in a diverse array of applications, DFT-MD remains computationally expensive and it neglects the explicit temperature dependence of electron-electron interactions known to exist within exact DFT. Finite-temperature density functional theory (FT DFT) is an extension of the wildly successful ground-state DFT formalism via thermal ensembles, broadening its quantum mechanical treatment of electrons to include systems at non-zero temperatures. Exact mathematical conditions have been used to predict the behavior of approximations in limiting conditions and to connect FT DFT to the ground-state theory. An introduction to FT DFT is given within the context of ensemble DFT and the larger field of DFT is discussed for context. Ensemble DFT is used to describe ensembles of ground-state and excited systems. Exact conditions in ensemble DFT and the performance of approximations depend on ensemble weights. Using an inversion method, exact Kohn-Sham ensemble potentials are found and compared to approximations. The symmetry eigenstate Hartree-exchange approximation is in good agreement with exact calculations because of its inclusion of an ensemble derivative discontinuity. Since ensemble weights in FT DFT are temperature-dependent Fermi weights, this insight may help develop approximations well-suited to both ground-state and FT DFT. A novel, highly efficient approach to free energy calculations, finite-temperature potential functional theory, is derived, which has the potential to transform the simulation of warm dense matter. As a semiclassical method, it connects the normally disparate regimes of cold condensed matter physics and hot plasma physics. This orbital-free approach captures the smooth classical density envelope and quantum density oscillations that are both crucial to accurate modeling of materials where temperature and pressure effects are influential.

Scaled nonuniform Fourier transform for image reconstruction in swept source optical coherence tomography

NASA Astrophysics Data System (ADS)

Mezgebo, Biniyam; Nagib, Karim; Fernando, Namal; Kordi, Behzad; Sherif, Sherif

2018-02-01

Swept Source optical coherence tomography (SS-OCT) is an important imaging modality for both medical and industrial diagnostic applications. A cross-sectional SS-OCT image is obtained by applying an inverse discrete Fourier transform (DFT) to axial interferograms measured in the frequency domain (k-space). This inverse DFT is typically implemented as a fast Fourier transform (FFT) that requires the data samples to be equidistant in k-space. As the frequency of light produced by a typical wavelength-swept laser is nonlinear in time, the recorded interferogram samples will not be uniformly spaced in k-space. Many image reconstruction methods have been proposed to overcome this problem. Most such methods rely on oversampling the measured interferogram then use either hardware, e.g., Mach-Zhender interferometer as a frequency clock module, or software, e.g., interpolation in k-space, to obtain equally spaced samples that are suitable for the FFT. To overcome the problem of nonuniform sampling in k-space without any need for interferogram oversampling, an earlier method demonstrated the use of the nonuniform discrete Fourier transform (NDFT) for image reconstruction in SS-OCT. In this paper, we present a more accurate method for SS-OCT image reconstruction from nonuniform samples in k-space using a scaled nonuniform Fourier transform. The result is demonstrated using SS-OCT images of Axolotl salamander eggs.

DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine

NASA Astrophysics Data System (ADS)

Atilgan, A.; Yurdakul, Ş.; Erdogdu, Y.; Güllüoğlu, M. T.

2018-06-01

The spectroscopic (UV-Vis and infrared), structural and some electronic property observations of the 4-acetylpyridine (4-AP) were reported, which are investigated by using some spectral methods and DFT calculations. FT-IR spectra were obtained for 4-AP at room temperature in the region 4000 cm-1- 400 cm-1. In the DFT calculations, the B3LYP functional with 6-311G++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The Fourier Transform Infrared (FT-IR) and FT-Raman spectra were interpreted by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the 4-AP by means of the theoretical and experimental methods.

Calorimetric, FTIR and 1H NMR measurements in combination with DFT calculations for monitoring solid-state changes of dynamics of sibutramine hydrochloride.

PubMed

Pajzderska, Aleksandra; Chudoba, Dorota M; Mielcarek, Jadwiga; Wąsicki, Jan

2012-10-01

Two forms of sibutramine hydrochloride, monohydrate and anhydrous, have been investigated by calorimetric methods, Fourier transform infrared (FTIR) absorption and (1) H nuclear magnetic resonance (NMR) measurements as well as by density functional theory (DFT) of vibrational frequencies and infrared intensities, calculations of steric hindrances and Monte Carlo simulations. The results of FTIR spectra combined with DFT calculations permitted identification of the bands corresponding to the dynamics and vibrations of water molecules. NMR study and Monte Carlo simulations revealed the occurrence of reorientation jumps of the methyl groups in sibutramine cation and also revealed that the reorientation of isopropyl group is possible only in sibutramine monohydrate hydrochloride. The hydration of sibutramine hydrochloride causes a change in the conformation of sibutramine cation. Copyright © 2012 Wiley-Liss, Inc.

Synthesis and XRD, FT-IR vibrational, UV-vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis

NASA Astrophysics Data System (ADS)

Ahmad, Muhammad Saeed; Khalid, Muhammad; Shaheen, Muhammad Ashraf; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Braga, Ataualpa Albert Carmo; Shad, Hazoor Ahmad

2018-04-01

Heterocyclic compounds have potential applications in many fields of life. We synthesized novel tetra substituted imidazoles by four-component condensation of benzil, substituted aldehydes, substituted anilines and ammonium acetate as a source of ammonia and acetic acid as the solvent. Their chemical structures were resolved through X-ray crystallographic and spectroscopic (Fourier transform IR and UV-vis) techniques. In addition to experimental analysis, density functional theory (DFT) calculations at the B3LYP/6-311 + G(d,p) level were performed on 4-bromo-2-(1-(4-methoxyphenyl)-4,5-diphenyl-1H-imidazole-2-yl)phenol (1), 4-bromo-2-(1-(1-naphthalen-yl)-4,5-diphenyl-1H-imidazole-2-yl)phenol (2), and 2-(1-(2-chlorophenyl)-4,5-diphenyl-1-H-imidazole-2-yl)-6-methoxyphenol (3) to obtain the optimized geometry and spectroscopic (Fourier transform IR and UV-vis) and non-linear optical properties. Frontier molecular orbital analysis was performed at the Hartee-Fock/6-311+g(d,p) and DFT/B3LYP/6-311+G(d,p) levels of theory. Natural bond orbital (NBO) and UV-vis spectral analyses were performed at the M06-2X/6-31+G(d,p) and time-dependent DFT/B3LYP/6-311+G(d,p) levels, respectively. Overall, the DFT findings show good agreement with the experimental data. The hyper conjugative interaction network, which is responsible for the stability of compounds 1, 2 and 3 was explored by the NBO approach. The global reactivity parameters were explored with use of the energy of the frontier molecular orbitals. DFT calculations predict the first-order hyperpolarizabilities of compounds 1, 2 and 3 are 294.89 × 10-30, 219.45 × 10-30 and 146.77 × 10-30 esu, respectively. A two-state model was used to describe the non-linear optical properties of the compounds investigated.

Exploiting visual search theory to infer social interactions

NASA Astrophysics Data System (ADS)

Rota, Paolo; Dang-Nguyen, Duc-Tien; Conci, Nicola; Sebe, Nicu

2013-03-01

In this paper we propose a new method to infer human social interactions using typical techniques adopted in literature for visual search and information retrieval. The main piece of information we use to discriminate among different types of interactions is provided by proxemics cues acquired by a tracker, and used to distinguish between intentional and casual interactions. The proxemics information has been acquired through the analysis of two different metrics: on the one hand we observe the current distance between subjects, and on the other hand we measure the O-space synergy between subjects. The obtained values are taken at every time step over a temporal sliding window, and processed in the Discrete Fourier Transform (DFT) domain. The features are eventually merged into an unique array, and clustered using the K-means algorithm. The clusters are reorganized using a second larger temporal window into a Bag Of Words framework, so as to build the feature vector that will feed the SVM classifier.

Universal discrete Fourier optics RF photonic integrated circuit architecture.

PubMed

Hall, Trevor J; Hasan, Mehedi

2016-04-04

This paper describes a coherent electro-optic circuit architecture that generates a frequency comb consisting of N spatially separated orders using a generalised Mach-Zenhder interferometer (MZI) with its N × 1 combiner replaced by an optical N × N Discrete Fourier Transform (DFT). Advantage may be taken of the tight optical path-length control, component and circuit symmetries and emerging trimming algorithms offered by photonic integration in any platform that offers linear electro-optic phase modulation such as LiNbO_3, silicon, III-V or hybrid technology. The circuit architecture subsumes all MZI-based RF photonic circuit architectures in the prior art given an appropriate choice of output port(s) and dimension N although the principal application envisaged is phase correlated subcarrier generation for all optical orthogonal frequency division multiplexing. A transfer matrix approach is used to model the operation of the architecture. The predictions of the model are validated by simulations performed using an industry standard software tool. Implementation is found to be practical.

Large-Scale Hybrid Density Functional Theory Calculations in the Condensed-Phase: Ab Initio Molecular Dynamics in the Isobaric-Isothermal Ensemble

NASA Astrophysics Data System (ADS)

Ko, Hsin-Yu; Santra, Biswajit; Distasio, Robert A., Jr.; Wu, Xifan; Car, Roberto

Hybrid functionals are known to alleviate the self-interaction error in density functional theory (DFT) and provide a more accurate description of the electronic structure of molecules and materials. However, hybrid DFT in the condensed-phase has a prohibitively high associated computational cost which limits their applicability to large systems of interest. In this work, we present a general-purpose order(N) implementation of hybrid DFT in the condensed-phase using Maximally localized Wannier function; this implementation is optimized for massively parallel computing architectures. This algorithm is used to perform large-scale ab initio molecular dynamics simulations of liquid water, ice, and aqueous ionic solutions. We have performed simulations in the isothermal-isobaric ensemble to quantify the effects of exact exchange on the equilibrium density properties of water at different thermodynamic conditions. We find that the anomalous density difference between ice I h and liquid water at ambient conditions as well as the enthalpy differences between ice I h, II, and III phases at the experimental triple point (238 K and 20 Kbar) are significantly improved using hybrid DFT over previous estimates using the lower rungs of DFT This work has been supported by the Department of Energy under Grants No. DE-FG02-05ER46201 and DE-SC0008626.

Artifacts in Radar Imaging of Moving Targets

DTIC Science & Technology

2012-09-01

CA, USA, 2007. [11] B. Borden, Radar imaging of airborne targets: A primer for Applied mathematicians and Physicists . New York, NY: Taylor and... Project (0704–0188) Washington DC 20503. 1. AGENCY USE ONLY (Leave blank) 2. REPORT DATE 21 September 2012 3. REPORT TYPE AND DATES COVERED...CW Continuous Wave DAC Digital to Analog Convertor DFT Discrete Fourier Transform FBP Filtered Back Projection FFT Fast Fourier Transform GPS

Generalized fiber Fourier optics.

PubMed

Cincotti, Gabriella

2011-06-15

A twofold generalization of the optical schemes that perform the discrete Fourier transform (DFT) is given: new passive planar architectures are presented where the 2 × 2 3 dB couplers are replaced by M × M hybrids, reducing the number of required connections and phase shifters. Furthermore, the planar implementation of the discrete fractional Fourier transform (DFrFT) is also described, with a waveguide grating router (WGR) configuration and a properly modified slab coupler.

Far-field radiation patterns of aperture antennas by the Winograd Fourier transform algorithm

NASA Technical Reports Server (NTRS)

Heisler, R.

1978-01-01

A more time-efficient algorithm for computing the discrete Fourier transform, the Winograd Fourier transform (WFT), is described. The WFT algorithm is compared with other transform algorithms. Results indicate that the WFT algorithm in antenna analysis appears to be a very successful application. Significant savings in cpu time will improve the computer turn around time and circumvent the need to resort to weekend runs.

Studying the varied shapes of gold clusters by an elegant optimization algorithm that hybridizes the density functional tight-binding theory and the density functional theory

NASA Astrophysics Data System (ADS)

Yen, Tsung-Wen; Lim, Thong-Leng; Yoon, Tiem-Leong; Lai, S. K.

2017-11-01

We combined a new parametrized density functional tight-binding (DFTB) theory (Fihey et al. 2015) with an unbiased modified basin hopping (MBH) optimization algorithm (Yen and Lai 2015) and applied it to calculate the lowest energy structures of Au clusters. From the calculated topologies and their conformational changes, we find that this DFTB/MBH method is a necessary procedure for a systematic study of the structural development of Au clusters but is somewhat insufficient for a quantitative study. As a result, we propose an extended hybridized algorithm. This improved algorithm proceeds in two steps. In the first step, the DFTB theory is employed to calculate the total energy of the cluster and this step (through running DFTB/MBH optimization for given Monte-Carlo steps) is meant to efficiently bring the Au cluster near to the region of the lowest energy minimum since the cluster as a whole has explicitly considered the interactions of valence electrons with ions, albeit semi-quantitatively. Then, in the second succeeding step, the energy-minimum searching process will continue with a skilledly replacement of the energy function calculated by the DFTB theory in the first step by one calculated in the full density functional theory (DFT). In these subsequent calculations, we couple the DFT energy also with the MBH strategy and proceed with the DFT/MBH optimization until the lowest energy value is found. We checked that this extended hybridized algorithm successfully predicts the twisted pyramidal structure for the Au40 cluster and correctly confirms also the linear shape of C8 which our previous DFTB/MBH method failed to do so. Perhaps more remarkable is the topological growth of Aun: it changes from a planar (n =3-11) → an oblate-like cage (n =12-15) → a hollow-shape cage (n =16-18) and finally a pyramidal-like cage (n =19, 20). These varied forms of the cluster's shapes are consistent with those reported in the literature.

From Mahan excitons to Landau levels at high magnetic fields: 2DFT spectroscopy reveals hidden quantum correlations (Conference Presentation)

NASA Astrophysics Data System (ADS)

Karaiskaj, Denis

2017-02-01

Two-dimensional electron gases have been the subject of research for decades. Modulation doped GaAs quantum wells in the absence of magnetic fields exhibit interesting many-body physics such as the Fermi edge singularity or Mahan exciton and can be regarded as a collective excitation of the system. Under high magnetic fields Landau levels form which have been studied using transport and optical measurements. Nonlinear coherent two-dimensional Fourier transform (2DFT) spectroscopy however provides new insights into these systems. We present the 2DFT spectra of Mahan Excitons associated with the heavy-hole and light-hole resonances observed in a modulation doped GaAs/AlGaAs single quantum well [1]. These resonances are observed to be strongly coupled through many-body interactions. The 2DFT spectra were measured using co-linear, cross-linear, and co-circular polarizations and reveal striking differences. Furthermore, 2DFT spectra at high magnetic fields performed at the National High Magnetic Field Lab (NHMFL) in Tallahassee, Florida will be discussed. The spectra exhibit new features and peculiar line shapes suggesting interesting underlying physics. [1] J. Paul, C. E. Stevens, C. Liu, P. Dey, C. McIntyre, V. Turkowski, J. L. Reno, D. J. Hilton, and D. Karaiskaj, Phys. Rev. Lett.116, 157401 (2016).

Simulations of Metallic Nanoscale Structures

NASA Astrophysics Data System (ADS)

Jacobsen, Karsten W.

2003-03-01

Density-functional-theory calculations can be used to understand and predict materials properties based on their nanoscale composition and structure. In combination with efficient search algorithms DFT can furthermore be applied in the nanoscale design of optimized materials. The first part of the talk will focus on two different types of nanostructures with an interesting interplay between chemical activity and conducting states. MoS2 nanoclusters are known for their catalyzing effect in the hydrodesulfurization process which removes sulfur-containing molecules from oil products. MoS2 is a layered material which is insulating. However, DFT calculations indicates the exsistence of metallic states at some of the edges of MoS2 nanoclusters, and the calculations show that the conducting states are not passivated by for example the presence of hydrogen gas. The edge states may play an important role for the chemical activity of MoS_2. Metallic nanocontacts can be formed during the breaking of a piece of metal, and atomically thin structures with conductance of only a single quantum unit may be formed. Such open metallic structures are chemically very active and susceptible to restructuring through interactions with molecular gases. DFT calculations show for example that atomically thin gold wires may incorporate oxygen atoms forming a new type of metallic nanowire. Adsorbates like hydrogen may also affect the conductance. In the last part of the talk I shall discuss the possibilities for designing alloys with optimal mechanical properties based on a combination of DFT calculations with genetic search algorithms. Simulaneous optimization of several parameters (stability, price, compressibility) is addressed through the determination of Pareto optimal alloy compositions within a large database of more than 64000 alloys.

Effect of structural distortion on the electronic band structure of NaOsO3 studied within density functional theory and a three-orbital model

NASA Astrophysics Data System (ADS)

Mohapatra, Shubhajyoti; Bhandari, Churna; Satpathy, Sashi; Singh, Avinash

2018-04-01

Effects of the structural distortion associated with the OsO6 octahedral rotation and tilting on the electronic band structure and magnetic anisotropy energy for the 5 d3 compound NaOsO3 are investigated using the density functional theory (DFT) and within a three-orbital model. Comparison of the essential features of the DFT band structures with the three-orbital model for both the undistorted and distorted structures provides insight into the orbital and directional asymmetry in the electron hopping terms resulting from the structural distortion. The orbital mixing terms obtained in the transformed hopping Hamiltonian resulting from the octahedral rotations are shown to account for the fine features in the DFT band structure. Staggered magnetization and the magnetic character of states near the Fermi energy indicate weak coupling behavior.

Numerical methods for the inverse problem of density functional theory

DOE PAGES

Jensen, Daniel S.; Wasserman, Adam

2017-07-17

Here, the inverse problem of Kohn–Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the numerical methods for solving each problem are substantially different. We examine both problems in this tutorial with a special emphasis on the algorithms and error analysis needed for solving the inverse problem. Two inversion methods based on partial differential equation constrained optimization and constrained variational ideas are introduced. We compare and contrast several different inversion methods applied to one-dimensional finite and periodic modelmore » systems.« less

Numerical methods for the inverse problem of density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jensen, Daniel S.; Wasserman, Adam

Here, the inverse problem of Kohn–Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the numerical methods for solving each problem are substantially different. We examine both problems in this tutorial with a special emphasis on the algorithms and error analysis needed for solving the inverse problem. Two inversion methods based on partial differential equation constrained optimization and constrained variational ideas are introduced. We compare and contrast several different inversion methods applied to one-dimensional finite and periodic modelmore » systems.« less

On Processing Hexagonally Sampled Images

DTIC Science & Technology

2011-07-01

Mersereau’s HDFT: Mersereau encountered an “insurmountable difficulty” when attempting to develop a fast algorithm to compute the hexagonal DFT...WNR GND 1-bit output CS1 . ------. (input for analog) j(-- -: I (analog out) ADC ,. __ I I I I l ______ l Power to Firefly C1 ~2 TT

Cramer-Rao Bound for Gaussian Random Processes and Applications to Radar Processing of Atmospheric Signals

NASA Technical Reports Server (NTRS)

Frehlich, Rod

1993-01-01

Calculations of the exact Cramer-Rao Bound (CRB) for unbiased estimates of the mean frequency, signal power, and spectral width of Doppler radar/lidar signals (a Gaussian random process) are presented. Approximate CRB's are derived using the Discrete Fourier Transform (DFT). These approximate results are equal to the exact CRB when the DFT coefficients are mutually uncorrelated. Previous high SNR limits for CRB's are shown to be inaccurate because the discrete summations cannot be approximated with integration. The performance of an approximate maximum likelihood estimator for mean frequency approaches the exact CRB for moderate signal to noise ratio and moderate spectral width.

Structural, vibrational spectroscopic and quantum chemical studies on indole-3-carboxaldehyde

NASA Astrophysics Data System (ADS)

Premkumar, R.; Asath, R. Mohamed; Mathavan, T.; Benial, A. Milton Franklin

2017-05-01

The potential energy surface (PES) scan was performed for indole-3-carboxaldehyde (ICA) and the most stable optimized conformer was predicted using DFT/B3LYP method with 6-31G basis set. The vibrational frequencies of ICA were theoretically calculated by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The vibrational spectra were experimentally recorded by Fourier transform-infrared (FT-IR) and Fourier transform-Raman spectrometer (FT-Raman). The computed vibrational frequencies were scaled by scaling factors to yield a good agreement with observed vibrational frequencies. The theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of potential energy distribution (PED) calculation using VEDA 4.0 program. The molecular interaction, stability and intramolecular charge transfer of ICA were studied using frontier molecular orbitals (FMOs) analysis and Mulliken atomic charge distribution shows the distribution of the atomic charges. The presence of intramolecular charge transfer was studied using natural bond orbital (NBO) analysis.

Palladium-catalyzed C-H functionalization of acyldiazomethane and tandem cross-coupling reactions.

PubMed

Ye, Fei; Qu, Shuanglin; Zhou, Lei; Peng, Cheng; Wang, Chengpeng; Cheng, Jiajia; Hossain, Mohammad Lokman; Liu, Yizhou; Zhang, Yan; Wang, Zhi-Xiang; Wang, Jianbo

2015-04-08

Palladium-catalyzed C-H functionalization of acyldiazomethanes with aryl iodides has been developed. This reaction is featured by the retention of the diazo functionality in the transformation, thus constituting a novel method for the introduction of diazo functionality to organic molecules. Consistent with the experimental results, the density functional theory (DFT) calculation indicates that the formation of Pd-carbene species in the catalytic cycle through dinitrogen extrusion from the palladium ethyl diazoacetate (Pd-EDA) complex is less favorable. The reaction instead proceeds through Ag2CO3 assisted deprotonation and subsequently reductive elimination to afford the products with diazo functionality remained. This C-H functionalization transformation can be further combined with the recently evolved palladium-catalyzed cross-coupling reaction of diazo compounds with aryl iodides to develop a tandem coupling process for the synthesis of α,α-diaryl esters. DFT calculation supports the involvement of Pd-carbene as reactive intermediate in the catalytic cycle, which goes through facile carbene migratory insertion with a low energy barrier (3.8 kcal/mol).

Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakajima, Yuya; Seino, Junji; Nakai, Hiromi, E-mail: nakai@waseda.jp

In this study, the analytical energy gradient for the spin-free infinite-order Douglas-Kroll-Hess (IODKH) method at the levels of the Hartree-Fock (HF), density functional theory (DFT), and second-order Møller-Plesset perturbation theory (MP2) is developed. Furthermore, adopting the local unitary transformation (LUT) scheme for the IODKH method improves the efficiency in computation of the analytical energy gradient. Numerical assessments of the present gradient method are performed at the HF, DFT, and MP2 levels for the IODKH with and without the LUT scheme. The accuracies are examined for diatomic molecules such as hydrogen halides, halogen dimers, coinage metal (Cu, Ag, and Au) halides,more » and coinage metal dimers, and 20 metal complexes, including the fourth–sixth row transition metals. In addition, the efficiencies are investigated for one-, two-, and three-dimensional silver clusters. The numerical results confirm the accuracy and efficiency of the present method.« less

Randomness Testing of the Advanced Encryption Standard Finalist Candidates

DTIC Science & Technology

2000-03-28

Excursions Variant 18 168-185 Rank 1 7 Serial 2 186-187 Spectral DFT 1 8 Lempel - Ziv Compression 1 188 Aperiodic Templates 148 9-156 Linear Complexity...256 bits) for each of the algorithms , for a total of 80 different data sets10. These data sets were selected based on the belief that they would be...useful in evaluating the randomness of cryptographic algorithms . Table 2 lists the eight data types. For a description of the data types, see Appendix

The Selective Late Sodium Current Inhibitor Eleclazine, Unlike Amiodarone, Does Not Alter Defibrillation Threshold or Dominant Frequency of Ventricular Fibrillation.

PubMed

Silva, Ana F G; Bonatti, Rodolfo; Batatinha, Julio A P; Nearing, Bruce D; Zeng, Dewan; Belardinelli, Luiz; Verrier, Richard L

2017-03-01

We examined the effects of the selective late INa inhibitor eleclazine on the 50% probability of successful defibrillation (DFT50) before and after administration of amiodarone to determine its suitability for use in patients with implantable cardioverter defibrillators (ICDs). In 20 anesthetized pigs, transvenous active-fixation cardiac defibrillation leads were fluoroscopically positioned into right ventricular apex through jugular vein. ICDs were implanted subcutaneously. Dominant frequency of ventricular fibrillation was analyzed by fast Fourier transform. The measurements were made before drug administration (control), and at 40 minutes after vehicle, eleclazine (2 mg/kg, i.v., bolus over 15 minutes), or subsequent/single amiodarone administration (10 mg/kg, i.v., bolus over 10 minutes). Eleclazine did not alter DFT50, dominant frequency, heart rate, or mean arterial pressure (MAP). Subsequent amiodarone increased DFT50 (P = 0.006), decreased dominant frequency (P = 0.022), and reduced heart rate (P = 0.031) with no change in MAP. Amiodarone alone increased DFT50 (P = 0.005; NS compared to following eleclazine) and decreased dominant frequency (P = 0.003; NS compared to following eleclazine). Selective late INa inhibition with eleclazine does not alter DFT50 or dominant frequency of ventricular fibrillation when administered alone or in combination with amiodarone. Accordingly, eleclazine would not be anticipated to affect the margin of defibrillation safety in patients with ICDs.

Nonlinear Multiscale Transformations: From Synchronization to Error Control

DTIC Science & Technology

2001-07-01

transformation (plus the quantization step) has taken place, a lossless Lempel - Ziv compression algorithm is applied to reduce the size of the transformed... compressed data are all very close, however the visual quality of the reconstructed image is significantly better for the EC compression algorithm ...used in recent times in the first step of transform coding algorithms for image compression . Ideally, a multiscale transformation allows for an

Titanium α-ω phase transformation pathway and a predicted metastable structure

DOE PAGES

Zarkevich, Nickolai A.; Johnson, Duane D.

2016-01-15

A titanium is a highly utilized metal for structural lightweighting and its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Using a proper solid-state nudged elastic band method employing two climbing images combined with density functional theory DFT + U methods for accurate energetics, we detail the pressure-induced α (ductile) to ω (brittle) transformation at the coexistence pressure. We also find two transition states along the minimal-enthalpy path and discover a metastable body-centered orthorhombic structure, with stable phonons, a lower density than the end-point phases, and decreasing stability with increasing pressure.

Pressure-induced structural transformations of the Zintl phase sodium silicide

NASA Astrophysics Data System (ADS)

Cabrera, Raúl Quesada; Salamat, Ashkan; Barkalov, Oleg I.; Leynaud, Olivier; Hutchins, Peter; Daisenberger, Dominik; Machon, Denis; Sella, Andrea; Lewis, Dewi W.; McMillan, Paul F.

2009-09-01

The high-pressure behaviour of NaSi has been studied using Raman spectroscopy and angle-dispersive synchrotron X-ray diffraction to observe the onset of structural phase transformations and potential oligomerisation into anionic Si nanoclusters with extended dimensionality. Our studies reveal a first structural transformation occurring at 8-10 GPa, followed by irreversible amorphisation above 15 GPa, suggesting the formation of Si-Si bonds with oxidation of the Si - species and reduction of Na + to metallic sodium. We have combined our experimental studies with DFT calculations to assist in the analysis of the structural behaviour of NaSi at high pressure.

Online Feature Transformation Learning for Cross-Domain Object Category Recognition.

PubMed

Zhang, Xuesong; Zhuang, Yan; Wang, Wei; Pedrycz, Witold

2017-06-09

In this paper, we introduce a new research problem termed online feature transformation learning in the context of multiclass object category recognition. The learning of a feature transformation is viewed as learning a global similarity metric function in an online manner. We first consider the problem of online learning a feature transformation matrix expressed in the original feature space and propose an online passive aggressive feature transformation algorithm. Then these original features are mapped to kernel space and an online single kernel feature transformation (OSKFT) algorithm is developed to learn a nonlinear feature transformation. Based on the OSKFT and the existing Hedge algorithm, a novel online multiple kernel feature transformation algorithm is also proposed, which can further improve the performance of online feature transformation learning in large-scale application. The classifier is trained with k nearest neighbor algorithm together with the learned similarity metric function. Finally, we experimentally examined the effect of setting different parameter values in the proposed algorithms and evaluate the model performance on several multiclass object recognition data sets. The experimental results demonstrate the validity and good performance of our methods on cross-domain and multiclass object recognition application.

A Novel DFT-Based DOA Estimation by a Virtual Array Extension Using Simple Multiplications for FMCW Radar

PubMed Central

Kim, Bongseok; Kim, Sangdong; Lee, Jonghun

2018-01-01

We propose a novel discrete Fourier transform (DFT)-based direction of arrival (DOA) estimation by a virtual array extension using simple multiplications for frequency modulated continuous wave (FMCW) radar. DFT-based DOA estimation is usually employed in radar systems because it provides the advantage of low complexity for real-time signal processing. In order to enhance the resolution of DOA estimation or to decrease the missing detection probability, it is essential to have a considerable number of channel signals. However, due to constraints of space and cost, it is not easy to increase the number of channel signals. In order to address this issue, we increase the number of effective channel signals by generating virtual channel signals using simple multiplications of the given channel signals. The increase in channel signals allows the proposed scheme to detect DOA more accurately than the conventional scheme while using the same number of channel signals. Simulation results show that the proposed scheme achieves improved DOA estimation compared to the conventional DFT-based method. Furthermore, the effectiveness of the proposed scheme in a practical environment is verified through the experiment. PMID:29758016

Security Analysis of Image Encryption Based on Gyrator Transform by Searching the Rotation Angle with Improved PSO Algorithm.

PubMed

Sang, Jun; Zhao, Jun; Xiang, Zhili; Cai, Bin; Xiang, Hong

2015-08-05

Gyrator transform has been widely used for image encryption recently. For gyrator transform-based image encryption, the rotation angle used in the gyrator transform is one of the secret keys. In this paper, by analyzing the properties of the gyrator transform, an improved particle swarm optimization (PSO) algorithm was proposed to search the rotation angle in a single gyrator transform. Since the gyrator transform is continuous, it is time-consuming to exhaustedly search the rotation angle, even considering the data precision in a computer. Therefore, a computational intelligence-based search may be an alternative choice. Considering the properties of severe local convergence and obvious global fluctuations of the gyrator transform, an improved PSO algorithm was proposed to be suitable for such situations. The experimental results demonstrated that the proposed improved PSO algorithm can significantly improve the efficiency of searching the rotation angle in a single gyrator transform. Since gyrator transform is the foundation of image encryption in gyrator transform domains, the research on the method of searching the rotation angle in a single gyrator transform is useful for further study on the security of such image encryption algorithms.

Computation of Symmetric Discrete Cosine Transform Using Bakhvalov's Algorithm

NASA Technical Reports Server (NTRS)

Aburdene, Maurice F.; Strojny, Brian C.; Dorband, John E.

2005-01-01

A number of algorithms for recursive computation of the discrete cosine transform (DCT) have been developed recently. This paper presents a new method for computing the discrete cosine transform and its inverse using Bakhvalov's algorithm, a method developed for evaluation of a polynomial at a point. In this paper, we will focus on both the application of the algorithm to the computation of the DCT-I and its complexity. In addition, Bakhvalov s algorithm is compared with Clenshaw s algorithm for the computation of the DCT.

Simulating first order optical systems—algorithms for and composition of discrete linear canonical transforms

NASA Astrophysics Data System (ADS)

Healy, John J.

2018-01-01

The linear canonical transforms (LCTs) are a parameterised group of linear integral transforms. The LCTs encompass a number of well-known transformations as special cases, including the Fourier transform, fractional Fourier transform, and the Fresnel integral. They relate the scalar wave fields at the input and output of systems composed of thin lenses and free space, along with other quadratic phase systems. In this paper, we perform a systematic search of all algorithms based on up to five stages of magnification, chirp multiplication and Fourier transforms. Based on that search, we propose a novel algorithm, for which we present numerical results. We compare the sampling requirements of three algorithms. Finally, we discuss some issues surrounding the composition of discrete LCTs.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suryanarayana, Phanish, E-mail: phanish.suryanarayana@ce.gatech.edu; Phanish, Deepa

We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic Orbital-Free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a sequence of minimization problems without any constraint, thereby making it amenable to powerful unconstrained optimization algorithms. Further, we develop a parallel implementation of this approach for the Thomas–Fermi–von Weizsacker (TFW) kinetic energy functional in the framework of higher-order finite-differences and the conjugate gradient method. With this implementation, we establish that the Augmented Lagrangian approach is highly competitive compared to the penalty and Lagrange multiplier methods. Additionally, we show that higher-ordermore » finite-differences represent a computationally efficient discretization for performing OF-DFT simulations. Overall, we demonstrate that the proposed formulation and implementation are both efficient and robust by studying selected examples, including systems consisting of thousands of atoms. We validate the accuracy of the computed energies and forces by comparing them with those obtained by existing plane-wave methods.« less

Preliminary experiments on pharmacokinetic diffuse fluorescence tomography of CT-scanning mode

NASA Astrophysics Data System (ADS)

Zhang, Yanqi; Wang, Xin; Yin, Guoyan; Li, Jiao; Zhou, Zhongxing; Zhao, Huijuan; Gao, Feng; Zhang, Limin

2016-10-01

In vivo tomographic imaging of the fluorescence pharmacokinetic parameters in tissues can provide additional specific and quantitative physiological and pathological information to that of fluorescence concentration. This modality normally requires a highly-sensitive diffuse fluorescence tomography (DFT) working in dynamic way to finally extract the pharmacokinetic parameters from the measured pharmacokinetics-associated temporally-varying boundary intensity. This paper is devoted to preliminary experimental validation of our proposed direct reconstruction scheme of instantaneous sampling based pharmacokinetic-DFT: A highly-sensitive DFT system of CT-scanning mode working with parallel four photomultiplier-tube photon-counting channels is developed to generate an instantaneous sampling dataset; A direct reconstruction scheme then extracts images of the pharmacokinetic parameters using the adaptive-EKF strategy. We design a dynamic phantom that can simulate the agent metabolism in living tissue. The results of the dynamic phantom experiments verify the validity of the experiment system and reconstruction algorithms, and demonstrate that system provides good resolution, high sensitivity and quantitativeness at different pump speed.

A new fast algorithm for computing a complex number: Theoretic transforms

NASA Technical Reports Server (NTRS)

Reed, I. S.; Liu, K. Y.; Truong, T. K.

1977-01-01

A high-radix fast Fourier transformation (FFT) algorithm for computing transforms over GF(sq q), where q is a Mersenne prime, is developed to implement fast circular convolutions. This new algorithm requires substantially fewer multiplications than the conventional FFT.

Missing texture reconstruction method based on error reduction algorithm using Fourier transform magnitude estimation scheme.

PubMed

Ogawa, Takahiro; Haseyama, Miki

2013-03-01

A missing texture reconstruction method based on an error reduction (ER) algorithm, including a novel estimation scheme of Fourier transform magnitudes is presented in this brief. In our method, Fourier transform magnitude is estimated for a target patch including missing areas, and the missing intensities are estimated by retrieving its phase based on the ER algorithm. Specifically, by monitoring errors converged in the ER algorithm, known patches whose Fourier transform magnitudes are similar to that of the target patch are selected from the target image. In the second approach, the Fourier transform magnitude of the target patch is estimated from those of the selected known patches and their corresponding errors. Consequently, by using the ER algorithm, we can estimate both the Fourier transform magnitudes and phases to reconstruct the missing areas.

An improved interatomic potential for xenon in UO2: a combined density functional theory/genetic algorithm approach.

PubMed

Thompson, Alexander E; Meredig, Bryce; Wolverton, C

2014-03-12

We have created an improved xenon interatomic potential for use with existing UO2 potentials. This potential was fit to density functional theory calculations with the Hubbard U correction (DFT + U) using a genetic algorithm approach called iterative potential refinement (IPR). We examine the defect energetics of the IPR-fitted xenon interatomic potential as well as other, previously published xenon potentials. We compare these potentials to DFT + U derived energetics for a series of xenon defects in a variety of incorporation sites (large, intermediate, and small vacant sites). We find the existing xenon potentials overestimate the energy needed to add a xenon atom to a wide set of defect sites representing a range of incorporation sites, including failing to correctly rank the energetics of the small incorporation site defects (xenon in an interstitial and xenon in a uranium site neighboring uranium in an interstitial). These failures are due to problematic descriptions of Xe-O and/or Xe-U interactions of the previous xenon potentials. These failures are corrected by our newly created xenon potential: our IPR-generated potential gives good agreement with DFT + U calculations to which it was not fitted, such as xenon in an interstitial (small incorporation site) and xenon in a double Schottky defect cluster (large incorporation site). Finally, we note that IPR is very flexible and can be applied to a wide variety of potential forms and materials systems, including metals and EAM potentials.

Fast direct fourier reconstruction of radial and PROPELLER MRI data using the chirp transform algorithm on graphics hardware.

PubMed

Feng, Yanqiu; Song, Yanli; Wang, Cong; Xin, Xuegang; Feng, Qianjin; Chen, Wufan

2013-10-01

To develop and test a new algorithm for fast direct Fourier transform (DrFT) reconstruction of MR data on non-Cartesian trajectories composed of lines with equally spaced points. The DrFT, which is normally used as a reference in evaluating the accuracy of other reconstruction methods, can reconstruct images directly from non-Cartesian MR data without interpolation. However, DrFT reconstruction involves substantially intensive computation, which makes the DrFT impractical for clinical routine applications. In this article, the Chirp transform algorithm was introduced to accelerate the DrFT reconstruction of radial and Periodically Rotated Overlapping ParallEL Lines with Enhanced Reconstruction (PROPELLER) MRI data located on the trajectories that are composed of lines with equally spaced points. The performance of the proposed Chirp transform algorithm-DrFT algorithm was evaluated by using simulation and in vivo MRI data. After implementing the algorithm on a graphics processing unit, the proposed Chirp transform algorithm-DrFT algorithm achieved an acceleration of approximately one order of magnitude, and the speed-up factor was further increased to approximately three orders of magnitude compared with the traditional single-thread DrFT reconstruction. Implementation the Chirp transform algorithm-DrFT algorithm on the graphics processing unit can efficiently calculate the DrFT reconstruction of the radial and PROPELLER MRI data. Copyright © 2012 Wiley Periodicals, Inc.

Density functional simulations as a tool to probe molecular interactions in wet supercritical CO2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Glezakou, Vassiliki Alexandra; McGrail, B. Peter

2013-06-03

Recent advances in mixed Gaussian and plane wave algorithms have made possible the effective use of density functional theory (DFT) in ab initio molecular dynamics (AIMD) simulations for large and chemically complex models of condensed phase materials. In this chapter, we are reviewing recent progress on the modeling and characterization of co-sequestration processes and reactivity in wet supercritical CO2 (sc-CO2). We examine the molecular transformations of mineral and metal components of a sequestration system in contact with water-bearing scCO2 media and aim to establish a reliable correspondence between experimental observations and theory models with predictive ability and transferability of resultsmore » in large scale geomechanical simulators. This work is funded by the Department of Energy, Office of Fossil Energy. A portion of the research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research located at Pacific Northwest National Laboratory. The Pacific Norhtwest National Laboratory (PNNL) is operated by Battelle for DOE under contract DE-AC06-76RL01830.« less

Local buckling and crippling of composite stiffener sections

NASA Technical Reports Server (NTRS)

Bonanni, David L.; Johnson, Eric R.; Starnes, James H., Jr.

1988-01-01

Local buckling, postbuckling, and crippling (failure) of channel, zee, and I- and J-section stiffeners made of AS4/3502 graphite-epoxy unidirectional tape are studied by experiment and analysis. Thirty-six stiffener specimens were tested statically to failure in axial compression as intermediate length columns. Web width is 1.25 inches for all specimens, and the flange width-to-thickness ratio ranges from 7 to 28 for the specimens tested. The radius of the stiffener corners is either 0.125 or 0.250 inches. A sixteen-ply orthotropic layup, an eight-ply quasi-isotropic layup, and a sixteen-ply quasi-isotropic layup are examined. Geometrically nonlinear analyses of five specimens were performed with the STAGS finite element code. Analytical results are compared to experimental data. Inplane stresses from STAGS are used to conduct a plane stress failure analysis of these specimens. Also, the development of interlaminar stress equations from equilibrium for classical laminated plate theory is presented. An algorithm to compute high order displacement derivatives required by these equations based on the Discrete Fourier Transform (DFT) is discussed.

First Observation of Bright Solitons in Bulk Superfluid ^{4}He.

PubMed

Ancilotto, Francesco; Levy, David; Pimentel, Jessica; Eloranta, Jussi

2018-01-19

The existence of bright solitons in bulk superfluid ^{4}He is demonstrated by time-resolved shadowgraph imaging experiments and density functional theory (DFT) calculations. The initial liquid compression that leads to the creation of nonlinear waves is produced by rapidly expanding plasma from laser ablation. After the leading dissipative period, these waves transform into bright solitons, which exhibit three characteristic features: dispersionless propagation, negligible interaction in a two-wave collision, and direct dependence between soliton amplitude and the propagation velocity. The experimental observations are supported by DFT calculations, which show rapid evolution of the initially compressed liquid into bright solitons. At high amplitudes, solitons become unstable and break down into dispersive shock waves.

What Density Functional Theory could do for Quantum Information

NASA Astrophysics Data System (ADS)

Mattsson, Ann

2015-03-01

The Hohenberg-Kohn theorem of Density Functional Theory (DFT), and extensions thereof, tells us that all properties of a system of electrons can be determined through their density, which uniquely determines the many-body wave-function. Given access to the appropriate, universal, functionals of the density we would, in theory, be able to determine all observables of any electronic system, without explicit reference to the wave-function. On the other hand, the wave-function is at the core of Quantum Information (QI), with the wave-function of a set of qubits being the central computational resource in a quantum computer. While there is seemingly little overlap between DFT and QI, reliance upon observables form a key connection. Though the time-evolution of the wave-function and associated phase information is fundamental to quantum computation, the initial and final states of a quantum computer are characterized by observables of the system. While observables can be extracted directly from a system's wave-function, DFT tells us that we may be able to intuit a method for extracting them from its density. In this talk, I will review the fundamentals of DFT and how these principles connect to the world of QI. This will range from DFT's utility in the engineering of physical qubits, to the possibility of using it to efficiently (but approximately) simulate Hamiltonians at the logical level. The apparent paradox of describing algorithms based on the quantum mechanical many-body wave-function with a DFT-like theory based on observables will remain a focus throughout. The ultimate goal of this talk is to initiate a dialog about what DFT could do for QI, in theory and in practice. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Fast parallel approach for 2-D DHT-based real-valued discrete Gabor transform.

PubMed

Tao, Liang; Kwan, Hon Keung

2009-12-01

Two-dimensional fast Gabor transform algorithms are useful for real-time applications due to the high computational complexity of the traditional 2-D complex-valued discrete Gabor transform (CDGT). This paper presents two block time-recursive algorithms for 2-D DHT-based real-valued discrete Gabor transform (RDGT) and its inverse transform and develops a fast parallel approach for the implementation of the two algorithms. The computational complexity of the proposed parallel approach is analyzed and compared with that of the existing 2-D CDGT algorithms. The results indicate that the proposed parallel approach is attractive for real time image processing.

Digital watermarking algorithm research of color images based on quaternion Fourier transform

NASA Astrophysics Data System (ADS)

An, Mali; Wang, Weijiang; Zhao, Zhen

2013-10-01

A watermarking algorithm of color images based on the quaternion Fourier Transform (QFFT) and improved quantization index algorithm (QIM) is proposed in this paper. The original image is transformed by QFFT, the watermark image is processed by compression and quantization coding, and then the processed watermark image is embedded into the components of the transformed original image. It achieves embedding and blind extraction of the watermark image. The experimental results show that the watermarking algorithm based on the improved QIM algorithm with distortion compensation achieves a good tradeoff between invisibility and robustness, and better robustness for the attacks of Gaussian noises, salt and pepper noises, JPEG compression, cropping, filtering and image enhancement than the traditional QIM algorithm.

VLSI design of an RSA encryption/decryption chip using systolic array based architecture

NASA Astrophysics Data System (ADS)

Sun, Chi-Chia; Lin, Bor-Shing; Jan, Gene Eu; Lin, Jheng-Yi

2016-09-01

This article presents the VLSI design of a configurable RSA public key cryptosystem supporting the 512-bit, 1024-bit and 2048-bit based on Montgomery algorithm achieving comparable clock cycles of current relevant works but with smaller die size. We use binary method for the modular exponentiation and adopt Montgomery algorithm for the modular multiplication to simplify computational complexity, which, together with the systolic array concept for electric circuit designs effectively, lower the die size. The main architecture of the chip consists of four functional blocks, namely input/output modules, registers module, arithmetic module and control module. We applied the concept of systolic array to design the RSA encryption/decryption chip by using VHDL hardware language and verified using the TSMC/CIC 0.35 m 1P4 M technology. The die area of the 2048-bit RSA chip without the DFT is 3.9 × 3.9 mm2 (4.58 × 4.58 mm2 with DFT). Its average baud rate can reach 10.84 kbps under a 100 MHz clock.

Experimental demonstration of OFDM/OQAM transmission with DFT-based channel estimation for visible laser light communications

NASA Astrophysics Data System (ADS)

He, Jing; Shi, Jin; Deng, Rui; Chen, Lin

2017-08-01

Recently, visible light communication (VLC) based on light-emitting diodes (LEDs) is considered as a candidate technology for fifth-generation (5G) communications, VLC is free of electromagnetic interference and it can simplify the integration of VLC into heterogeneous wireless networks. Due to the data rates of VLC system limited by the low pumping efficiency, small output power and narrow modulation bandwidth, visible laser light communication (VLLC) system with laser diode (LD) has paid more attention. In addition, orthogonal frequency division multiplexing/offset quadrature amplitude modulation (OFDM/OQAM) is currently attracting attention in optical communications. Due to the non-requirement of cyclic prefix (CP) and time-frequency domain well-localized pulse shapes, it can achieve high spectral efficiency. Moreover, OFDM/OQAM has lower out-of-band power leakage so that it increases the system robustness against inter-carrier interference (ICI) and frequency offset. In this paper, a Discrete Fourier Transform (DFT)-based channel estimation scheme combined with the interference approximation method (IAM) is proposed and experimentally demonstrated for VLLC OFDM/OQAM system. The performance of VLLC OFDM/OQAM system with and without DFT-based channel estimation is investigated. Moreover, the proposed DFT-based channel estimation scheme and the intra-symbol frequency-domain averaging (ISFA)-based method are also compared for the VLLC OFDM/OQAM system. The experimental results show that, the performance of EVM using the DFT-based channel estimation scheme is improved about 3dB compared with the conventional IAM method. In addition, the DFT-based channel estimation scheme can resist the channel noise effectively than that of the ISFA-based method.

Image compression-encryption algorithms by combining hyper-chaotic system with discrete fractional random transform

NASA Astrophysics Data System (ADS)

Gong, Lihua; Deng, Chengzhi; Pan, Shumin; Zhou, Nanrun

2018-07-01

Based on hyper-chaotic system and discrete fractional random transform, an image compression-encryption algorithm is designed. The original image is first transformed into a spectrum by the discrete cosine transform and the resulting spectrum is compressed according to the method of spectrum cutting. The random matrix of the discrete fractional random transform is controlled by a chaotic sequence originated from the high dimensional hyper-chaotic system. Then the compressed spectrum is encrypted by the discrete fractional random transform. The order of DFrRT and the parameters of the hyper-chaotic system are the main keys of this image compression and encryption algorithm. The proposed algorithm can compress and encrypt image signal, especially can encrypt multiple images once. To achieve the compression of multiple images, the images are transformed into spectra by the discrete cosine transform, and then the spectra are incised and spliced into a composite spectrum by Zigzag scanning. Simulation results demonstrate that the proposed image compression and encryption algorithm is of high security and good compression performance.

Computationally efficient method for Fourier transform of highly chirped pulses for laser and parametric amplifier modeling.

PubMed

Andrianov, Alexey; Szabo, Aron; Sergeev, Alexander; Kim, Arkady; Chvykov, Vladimir; Kalashnikov, Mikhail

2016-11-14

We developed an improved approach to calculate the Fourier transform of signals with arbitrary large quadratic phase which can be efficiently implemented in numerical simulations utilizing Fast Fourier transform. The proposed algorithm significantly reduces the computational cost of Fourier transform of a highly chirped and stretched pulse by splitting it into two separate transforms of almost transform limited pulses, thereby reducing the required grid size roughly by a factor of the pulse stretching. The application of our improved Fourier transform algorithm in the split-step method for numerical modeling of CPA and OPCPA shows excellent agreement with standard algorithms.

Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide

DOE PAGES

Wright, A. F.; Modine, N. A.

2015-01-23

The As antisite in GaAs (AsGa) has been the subject of numerous experimental and theoretical studies. Recent density-functional-theory (DFT) studies report results in good agreement with experimental data for the +2, +1, and 0 charge states of the stable EL2 structure, the 0 charge state of the metastable EL2* structure, and the activation energy to transform from EL2* to EL2 in the 0 charge state. However, these studies did not report results for EL2* in the -1 charge state. In this paper, we report new DFT results for the +2, +1, 0, and -1 charge states of AsGa, obtained usingmore » a semilocal exchange-correlation functional and interpreted using a bounds-analysis approach. In good agreement with experimental data, we find a -1/0 EL2* level 0.06 eV below the conduction-band edge and an activation energy of 0.05 eV to transform from EL2* to EL2 in the -1 charge state. While the Ga antisite in GaAs (GaAs) has not been studied as extensively as AsGa, experimental studies report three charge states (-2, -1, 0) and two levels (-2/-1, -1/0) close to the valence-band edge. Recent DFT studies report the same charge states, but the levels are found to be well-separated from the valence-band edge. To resolve this disagreement, we performed new DFT calculations for GaAs and interpreted them using a bounds analysis. The analysis identified the -1 and 0 charge states as hole states weakly bound to a highly-localized -2 charge state. Moreover, the -2/-1, -1/0 levels were found to be near the valence-band edge, in good agreement with the experimental data.« less

Comparative DFT study of structure, reactivity and IR spectra of phosphorus-containing dendrons with Pdbnd Nsbnd Pdbnd S linkages, vinyl and azide functional groups

NASA Astrophysics Data System (ADS)

Furer, V. L.; Vandyukov, A. E.; Majoral, J. P.; Caminade, A. M.; Gottis, S.; Laurent, R.; Kovalenko, V. I.

2015-07-01

Fourier transform IR spectra of the first generation dendrons built from thiophosphoryl core with terminal Psbnd Cl groups, vinyl (G1) and azide (G2) functional group at the level of the core have been recorded. The optimized geometries of low energy isomers of G1 and G2 have been calculated by density functional (DFT) method at the PBE/TZ2P level of theory. DFT is used for analyzing the properties of each structural part (core, branches, surface). It was found that the repeated branching units of G1 and G2 contain planar sbnd Osbnd C6H4sbnd CHdbnd Nsbnd N(CH3)sbnd Prbond2 fragments. DFT results for the structure of G1 and G2 are in good agreement with X-ray diffraction measurements. A complete vibrational assignment is proposed for different parts of G1 and G2. The global and local reactivity descriptors have been used to characterize the reactivity pattern of the core functional and terminal groups. Natural bond orbital (NBO) analysis has been applied to comparative study of charge delocalization. Our study reveals why azide group linked to phosphorus has a different reactivity when compared to organic azides.

Tetramer model of leukoemeraldine-emeraldine electrochemistry in the presence of trihalogenoacetic acids. DFT approach.

PubMed

Barbosa, Nuno Almeida; Grzeszczuk, Maria; Wieczorek, Robert

2015-01-15

First results of the application of the DFT computational approach to the reversible electrochemistry of polyaniline are presented. A tetrameric chain was used as the simplest model of the polyaniline polymer species. The system under theoretical investigation involved six tetramer species, two electrons, and two protons, taking part in 14 elementary reactions. Moreover, the tetramer species were interacting with two trihalogenoacetic acid molecules. Trifluoroacetic, trichloroacetic, and tribromoacetic acids were found to impact the redox transformation of polyaniline as shown by cyclic voltammetry. The theoretical approach was considered as a powerful tool for investigating the main factors of importance for the experimental behavior. The DFT method provided molecular structures, interaction energies, and equilibrium energies of all of the tetramer-acid complexes. Differences between the energies of the isolated tetramer species and their complexes with acids are discussed in terms of the elementary reactions, that is, ionization potentials and electron affinities, equilibrium constants, electrode potentials, and reorganization energies. The DFT results indicate a high impact of the acid on the reorganization energy of a particular elementary electron-transfer reaction. The ECEC oxidation path was predicted by the calculations. The model of the reacting system must be extended to octamer species and/or dimeric oligomer species to better approximate the real polymer situation.

A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies† †Electronic supplementary information (ESI) available: For experimental catalytic details and mechanistic procedures, including GC and GC-MS traces, additional figures (Fig. S1–S25), computational data including Cartesian coordinates and energies of all stationary points reported in the text. See DOI: 10.1039/c7sc02898a

PubMed Central

Vilella, Laia; Conde, Ana

2017-01-01

A dual mechanism for direct benzene catalytic hydroxylation is described. Experimental studies and DFT calculations have provided a mechanistic explanation for the acid-free, TpxCu-catalyzed hydroxylation of benzene with hydrogen peroxide (Tpx = hydrotrispyrazolylborate ligand). In contrast with other catalytic systems that promote this transformation through Fenton-like pathways, this system operates through a copper-oxyl intermediate that may interact with the arene ring following two different, competitive routes: (a) electrophilic aromatic substitution, with the copper-oxyl species acting as the formal electrophile, and (b) the so-called rebound mechanism, in which the hydrogen is abstracted by the Cu–O moiety prior to the C–O bond formation. Both pathways contribute to the global transformation albeit to different extents, the electrophilic substitution route seeming to be largely favoured. PMID:29619184

A fast algorithm for vertex-frequency representations of signals on graphs

PubMed Central

Jestrović, Iva; Coyle, James L.; Sejdić, Ervin

2016-01-01

The windowed Fourier transform (short time Fourier transform) and the S-transform are widely used signal processing tools for extracting frequency information from non-stationary signals. Previously, the windowed Fourier transform had been adopted for signals on graphs and has been shown to be very useful for extracting vertex-frequency information from graphs. However, high computational complexity makes these algorithms impractical. We sought to develop a fast windowed graph Fourier transform and a fast graph S-transform requiring significantly shorter computation time. The proposed schemes have been tested with synthetic test graph signals and real graph signals derived from electroencephalography recordings made during swallowing. The results showed that the proposed schemes provide significantly lower computation time in comparison with the standard windowed graph Fourier transform and the fast graph S-transform. Also, the results showed that noise has no effect on the results of the algorithm for the fast windowed graph Fourier transform or on the graph S-transform. Finally, we showed that graphs can be reconstructed from the vertex-frequency representations obtained with the proposed algorithms. PMID:28479645

A fast identification algorithm for Box-Cox transformation based radial basis function neural network.

PubMed

Hong, Xia

2006-07-01

In this letter, a Box-Cox transformation-based radial basis function (RBF) neural network is introduced using the RBF neural network to represent the transformed system output. Initially a fixed and moderate sized RBF model base is derived based on a rank revealing orthogonal matrix triangularization (QR decomposition). Then a new fast identification algorithm is introduced using Gauss-Newton algorithm to derive the required Box-Cox transformation, based on a maximum likelihood estimator. The main contribution of this letter is to explore the special structure of the proposed RBF neural network for computational efficiency by utilizing the inverse of matrix block decomposition lemma. Finally, the Box-Cox transformation-based RBF neural network, with good generalization and sparsity, is identified based on the derived optimal Box-Cox transformation and a D-optimality-based orthogonal forward regression algorithm. The proposed algorithm and its efficacy are demonstrated with an illustrative example in comparison with support vector machine regression.

Algorithm Diversity for Resilent Systems

DTIC Science & Technology

2016-06-27

data structures. 15. SUBJECT TERMS computer security, software diversity, program transformation 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF 18...systematic method for transforming Datalog rules with general universal and existential quantification into efficient algorithms with precise complexity...worst case in the size of the ground rules. There are numerous choices during the transformation that lead to diverse algorithms and different

The optimal digital filters of sine and cosine transforms for geophysical transient electromagnetic method

NASA Astrophysics Data System (ADS)

Zhao, Yun-wei; Zhu, Zi-qiang; Lu, Guang-yin; Han, Bo

2018-03-01

The sine and cosine transforms implemented with digital filters have been used in the Transient electromagnetic methods for a few decades. Kong (2007) proposed a method of obtaining filter coefficients, which are computed in the sample domain by Hankel transform pair. However, the curve shape of Hankel transform pair changes with a parameter, which usually is set to be 1 or 3 in the process of obtaining the digital filter coefficients of sine and cosine transforms. First, this study investigates the influence of the parameter on the digital filter algorithm of sine and cosine transforms based on the digital filter algorithm of Hankel transform and the relationship between the sine, cosine function and the ±1/2 order Bessel function of the first kind. The results show that the selection of the parameter highly influences the precision of digital filter algorithm. Second, upon the optimal selection of the parameter, it is found that an optimal sampling interval s also exists to achieve the best precision of digital filter algorithm. Finally, this study proposes four groups of sine and cosine transform digital filter coefficients with different length, which may help to develop the digital filter algorithm of sine and cosine transforms, and promote its application.

Finite Size Effects in Submonolayer Catalysts Investigated by CO Electrosorption on PtsML/Pd(100).

PubMed

Yuan, Qiuyi; Doan, Hieu A; Grabow, Lars C; Brankovic, Stanko R

2017-10-04

A combination of scanning tunneling microscopy, subtractively normalized interfacial Fourier transform infrared spectroscopy (SNIFTIRS), and density functional theory (DFT) is used to quantify the local strain in 2D Pt clusters on the 100 facet of Pd and its effect on CO chemisorption. Good agreement between SNIFTIRS experiments and DFT simulations provide strong evidence that, in the absence of coherent strain between Pt and Pd, finite size effects introduce local compressive strain, which alters the chemisorption properties of the surface. Though this effect has been widely neglected in prior studies, our results suggest that accurate control over cluster sizes in submonolayer catalyst systems can be an effective approach to fine-tune their catalytic properties.

Fast algorithm for computing complex number-theoretic transforms

NASA Technical Reports Server (NTRS)

Reed, I. S.; Liu, K. Y.; Truong, T. K.

1977-01-01

A high-radix FFT algorithm for computing transforms over FFT, where q is a Mersenne prime, is developed to implement fast circular convolutions. This new algorithm requires substantially fewer multiplications than the conventional FFT.

A Robust Wrap Reduction Algorithm for Fringe Projection Profilometry and Applications in Magnetic Resonance Imaging.

PubMed

Arevalillo-Herraez, Miguel; Cobos, Maximo; Garcia-Pineda, Miguel

2017-03-01

In this paper, we present an effective algorithm to reduce the number of wraps in a 2D phase signal provided as input. The technique is based on an accurate estimate of the fundamental frequency of a 2D complex signal with the phase given by the input, and the removal of a dependent additive term from the phase map. Unlike existing methods based on the discrete Fourier transform (DFT), the frequency is computed by using noise-robust estimates that are not restricted to integer values. Then, to deal with the problem of a non-integer shift in the frequency domain, an equivalent operation is carried out on the original phase signal. This consists of the subtraction of a tilted plane whose slope is computed from the frequency, followed by a re-wrapping operation. The technique has been exhaustively tested on fringe projection profilometry (FPP) and magnetic resonance imaging (MRI) signals. In addition, the performance of several frequency estimation methods has been compared. The proposed methodology is particularly effective on FPP signals, showing a higher performance than the state-of-the-art wrap reduction approaches. In this context, it contributes to canceling the carrier effect at the same time as it eliminates any potential slope that affects the entire signal. Its effectiveness on other carrier-free phase signals, e.g., MRI, is limited to the case that inherent slopes are present in the phase data.

The Maximum Likelihood Estimation of Signature Transformation /MLEST/ algorithm. [for affine transformation of crop inventory data

NASA Technical Reports Server (NTRS)

Thadani, S. G.

1977-01-01

The Maximum Likelihood Estimation of Signature Transformation (MLEST) algorithm is used to obtain maximum likelihood estimates (MLE) of affine transformation. The algorithm has been evaluated for three sets of data: simulated (training and recognition segment pairs), consecutive-day (data gathered from Landsat images), and geographical-extension (large-area crop inventory experiment) data sets. For each set, MLEST signature extension runs were made to determine MLE values and the affine-transformed training segment signatures were used to classify the recognition segments. The classification results were used to estimate wheat proportions at 0 and 1% threshold values.

Nonuniform sampling and non-Fourier signal processing methods in multidimensional NMR

PubMed Central

Mobli, Mehdi; Hoch, Jeffrey C.

2017-01-01

Beginning with the introduction of Fourier Transform NMR by Ernst and Anderson in 1966, time domain measurement of the impulse response (the free induction decay, FID) consisted of sampling the signal at a series of discrete intervals. For compatibility with the discrete Fourier transform (DFT), the intervals are kept uniform, and the Nyquist theorem dictates the largest value of the interval sufficient to avoid aliasing. With the proposal by Jeener of parametric sampling along an indirect time dimension, extension to multidimensional experiments employed the same sampling techniques used in one dimension, similarly subject to the Nyquist condition and suitable for processing via the discrete Fourier transform. The challenges of obtaining high-resolution spectral estimates from short data records using the DFT were already well understood, however. Despite techniques such as linear prediction extrapolation, the achievable resolution in the indirect dimensions is limited by practical constraints on measuring time. The advent of non-Fourier methods of spectrum analysis capable of processing nonuniformly sampled data has led to an explosion in the development of novel sampling strategies that avoid the limits on resolution and measurement time imposed by uniform sampling. The first part of this review discusses the many approaches to data sampling in multidimensional NMR, the second part highlights commonly used methods for signal processing of such data, and the review concludes with a discussion of other approaches to speeding up data acquisition in NMR. PMID:25456315

Solid-state NMR covariance of homonuclear correlation spectra.

PubMed

Hu, Bingwen; Amoureux, Jean-Paul; Trebosc, Julien; Deschamps, Michael; Tricot, Gregory

2008-04-07

Direct covariance NMR spectroscopy, which does not involve a Fourier transformation along the indirect dimension, is demonstrated to obtain homonuclear correlation two-dimensional (2D) spectra in the solid state. In contrast to the usual 2D Fourier transform (2D-FT) NMR, in a 2D covariance (2D-Cov) spectrum the spectral resolution in the indirect dimension is determined by the resolution along the detection dimension, thereby largely reducing the time-consuming indirect sampling requirement. The covariance method does not need any separate phase correction or apodization along the indirect dimension because it uses those applied in the detection dimension. We compare in detail the specifications obtained with 2D-FT and 2D-Cov, for narrow and broad resonances. The efficiency of the covariance data treatment is demonstrated in organic and inorganic samples that are both well crystallized and amorphous, for spin -1/2 nuclei with 13C, 29Si, and 31P through-space or through-bond homonuclear 2D correlation spectra. In all cases, the experimental time has been reduced by at least a factor of 10, without any loss of resolution and signal to noise ratio, with respect to what is necessary with the 2D-FT NMR. According to this method, we have been able to study the silicate network of glasses by 2D NMR within reasonable experimental time despite the very long relaxation time of the 29Si nucleus. The main limitation of the 2D-Cov data treatment is related to the introduction of autocorrelated peaks onto the diagonal, which does not represent any actual connectivity.

Evaluate the ability of PVP to inhibit crystallization of amorphous solid dispersions by density functional theory and experimental verify.

PubMed

Wang, Bing; Wang, Dandan; Zhao, Shan; Huang, Xiaobin; Zhang, Jianbin; Lv, Yan; Liu, Xiaocen; Lv, Guojun; Ma, Xiaojun

2017-01-01

In this study, we used density functional theory (DFT) to predict polymer-drug interactions, and then evaluated the ability of poly (vinyl pyrrolidone) (PVP) to inhibit crystallization of amorphous solid dispersions by experimental-verification. Solid dispersions of PVP/resveratrol (Res) and PVP/griseofulvin (Gri) were adopted for evaluating the ability of PVP to inhibit crystallization. The density functional theory (DFT) with the B3LYP was used to calculate polymer-drug and drug-drug interactions. Fourier transform infrared spectroscopy (FTIR) was used to confirm hydrogen bonding interactions. Polymer-drug miscibility and drug crystallinity were characterized by the modulated differential scanning calorimetry (MDSC) and X-ray powder diffraction (XRD). The release profiles were studied to investigate the dissolution advantage. DFT results indicated that E PVP-Res >E Res-Res (E: represents hydrogen bonding energy). A strong interaction was formed between PVP and Res. In addition, Fourier transform infrared spectroscopy (FTIR) analysis showed hydrogen bonding formed between PVP and Res, but not between PVP and Gri. MDSC and XRD results suggested that 70-90wt% PVP/Res and PVP/Gri solid dispersions formed amorphous solid dispersions (ASDs). Under the accelerated testing condition, PVP/Res dispersions with higher miscibility quantified as 90/10wt% were more stable than PVP/Gri dispersions. The cumulative dissolution rate of 90wt% PVP/Res dispersions still kept high after 90days storage due to the strong interaction. However, the cumulative dissolution rate of PVP/Gri solid dispersions significantly dropped because of the recrystallization of Gri. Copyright © 2016 Elsevier B.V. All rights reserved.

Biotransformation of Stypotriol triacetate by Aspergillus niger

NASA Astrophysics Data System (ADS)

Areche, Carlos; Vaca, Inmaculada; Labbe, Pamela; Soto-Delgado, Jorge; Astudillo, Luis; Silva, Mario; Rovirosa, Juana; San-Martin, Aurelio

2011-07-01

Biological transformation of the meroditerpenoid, stypotriol triacetate ( 1) by the fungi Aspergillus niger, Cunninghamella elegans, Gibberella fujikuroi and Mucor plumbeus was studied. The incubation of 1 with A. niger yielded the new compound 6',14-diacetoxy-stypol-4,5-dione ( 2) whose structure was established by 1H, 13C and 2D NMR and supported by DFT/GIAO.

A saponification-triggered gelation of ester-based Zn(II) complex through conformational transformations.

PubMed

Kumar, Ashish; Dubey, Mrigendra; Kumar, Amit; Pandey, Daya Shankar

2014-09-11

Novel saponification-triggered gelation in an ester-based bis-salen Zn(II) complex (1) is described. Strategic structural modifications induced by NaOH in 1 tune the dipolar-/π-interactions leading to J-aggregation and the creation of an inorganic gel material (IGM), which has been established by photophysical, DFT and rheological studies.

High resolution 4-D spectroscopy with sparse concentric shell sampling and FFT-CLEAN.

PubMed

Coggins, Brian E; Zhou, Pei

2008-12-01

Recent efforts to reduce the measurement time for multidimensional NMR experiments have fostered the development of a variety of new procedures for sampling and data processing. We recently described concentric ring sampling for 3-D NMR experiments, which is superior to radial sampling as input for processing by a multidimensional discrete Fourier transform. Here, we report the extension of this approach to 4-D spectroscopy as Randomized Concentric Shell Sampling (RCSS), where sampling points for the indirect dimensions are positioned on concentric shells, and where random rotations in the angular space are used to avoid coherent artifacts. With simulations, we show that RCSS produces a very low level of artifacts, even with a very limited number of sampling points. The RCSS sampling patterns can be adapted to fine rectangular grids to permit use of the Fast Fourier Transform in data processing, without an apparent increase in the artifact level. These artifacts can be further reduced to the noise level using the iterative CLEAN algorithm developed in radioastronomy. We demonstrate these methods on the high resolution 4-D HCCH-TOCSY spectrum of protein G's B1 domain, using only 1.2% of the sampling that would be needed conventionally for this resolution. The use of a multidimensional FFT instead of the slow DFT for initial data processing and for subsequent CLEAN significantly reduces the calculation time, yielding an artifact level that is on par with the level of the true spectral noise.

High Resolution 4-D Spectroscopy with Sparse Concentric Shell Sampling and FFT-CLEAN

PubMed Central

Coggins, Brian E.; Zhou, Pei

2009-01-01

SUMMARY Recent efforts to reduce the measurement time for multidimensional NMR experiments have fostered the development of a variety of new procedures for sampling and data processing. We recently described concentric ring sampling for 3-D NMR experiments, which is superior to radial sampling as input for processing by a multidimensional discrete Fourier transform. Here, we report the extension of this approach to 4-D spectroscopy as Randomized Concentric Shell Sampling (RCSS), where sampling points for the indirect dimensions are positioned on concentric shells, and where random rotations in the angular space are used to avoid coherent artifacts. With simulations, we show that RCSS produces a very low level of artifacts, even with a very limited number of sampling points. The RCSS sampling patterns can be adapted to fine rectangular grids to permit use of the Fast Fourier Transform in data processing, without an apparent increase in the artifact level. These artifacts can be further reduced to the noise level using the iterative CLEAN algorithm developed in radioastronomy. We demonstrate these methods on the high resolution 4-D HCCH-TOCSY spectrum of protein G's B1 domain, using only 1.2% of the sampling that would be needed conventionally for this resolution. The use of a multidimensional FFT instead of the slow DFT for initial data processing and for subsequent CLEAN significantly reduces the calculation time, yielding an artifact level that is on par with the level of the true spectral noise. PMID:18853260

Application of the one-dimensional Fourier transform for tracking moving objects in noisy environments

NASA Technical Reports Server (NTRS)

Rajala, S. A.; Riddle, A. N.; Snyder, W. E.

1983-01-01

In Riddle and Rajala (1981), an algorithm was presented which operates on an image sequence to identify all sets of pixels having the same velocity. The algorithm operates by performing a transformation in which all pixels with the same two-dimensional velocity map to a peak in a transform space. The transform can be decomposed into applications of the one-dimensional Fourier transform and therefore can gain from the computational advantages of the FFT. The aim of this paper is the concern with the fundamental limitations of that algorithm, particularly as relates to its sensitivity to image-disturbing parameters as noise, jitter, and clutter. A modification to the algorithm is then proposed which increases its robustness in the presence of these disturbances.

(E)-3-(2-Alkyl-10H-phenothiazin-3-yl)-1-arylprop-2-en-1-ones: Preparative, IR, NMR and DFT study on their substituent-dependent reactivity in hydrazinolysis and sonication-assisted oxidation with copper(II)nitrate.

PubMed

Găină, Luiza; Csámpai, Antal; Túrós, György; Lovász, Tamás; Zsoldos-Mády, Virág; Silberg, Ioan A; Sohár, Pál

2006-12-07

A series of novel 3(5)-aryl/ferrocenyl-5(3)-phenothiazinylpyrazoles and pyrazolines were obtained by substituent-dependent regioselective condensation of the corresponding (E)-3-(2-alkyl-10H-phenothiazin-3-yl)-1-aryl/ferrocenylprop-2-en-1-one with hydrazine or methylhydrazine in acetic acid. The different propensity of the primary formed beta-hydrazino adducts to undergo competitive retro-Mannich reaction was interpreted in terms of tautomerisation equilibrium constants calculated by DFT using a solvent model. The regioselectivity of the cyclisation reactions with methylhydrazine and the substituent-dependent redox properties of pyrazolines were also rationalized by comparative DFT calculations performed for simplified model molecules. On the effect of ultrasound-promoted oxidation with copper(II)nitrate phenothiazine-containing pyrazolines, enones and oxo-compounds were selectively transformed into sulfoxides. Only one sulfoxide enone was partially converted into an oxirane derivative. The structure of the novel products was determined by IR and NMR spectroscopy including COSY, HSQC, HMBC and DNOE measurements.

Electronic structure of YbB 6 : Is it a topological insulator or not?

DOE PAGES

Kang, Chang -Jong; Denlinger, J. D.; Allen, J. W.; ...

2016-03-17

Here, to finally resolve the controversial issue of whether or not the electronic structure of YbB6 is nontrivially topological, we have made a combined study using angle-resolved photoemission spectroscopy (ARPES) of the nonpolar (110) surface and density functional theory (DFT). The flat-band conditions of the (110) ARPES avoid the strong band bending effects of the polar (001) surface and definitively show that YbB 6 has a topologically trivial B 2p–Yb 5d semiconductor band gap of ~0.3 eV. Accurate determination of the low energy band topology in DFT requires the use of a modified Becke-Johnson exchange potential incorporating spin-orbit coupling andmore » an on-site Yb 4f Coulomb interaction U as large as 7 eV. The DFT result, confirmed by a more precise GW band calculation, is similar to that of a small gap non-Kondo nontopological semiconductor. Additionally, the pressure-dependent electronic structure of YbB 6 is investigated theoretically and found to transform into a p–d overlap semimetal with small Yb mixed valency.« less

Spectroscopic studies and quantum chemical investigations of (3,4-dimethoxybenzylidene) propanedinitrile

NASA Astrophysics Data System (ADS)

Gupta, Ujval; Kumar, Vinay; Singh, Vivek K.; Kant, Rajni; Khajuria, Yugal

2015-04-01

The Fourier Transform Infrared (FTIR), Ultra-Violet Visible (UV-Vis) spectroscopy and Thermogravimetric (TG) analysis of (3,4-dimethoxybenzylidene) propanedinitrile have been carried out and investigated using quantum chemical calculations. The molecular geometry, harmonic vibrational frequencies, Mulliken charges, natural atomic charges and thermodynamic properties in the ground state have been investigated by using Hartree Fock Theory (HF) and Density Functional Theory (DFT) using B3LYP functional with 6-311G(d,p) basis set. Both HF and DFT methods yield good agreement with the experimental data. Vibrational modes are assigned with the help of Vibrational Energy Distribution Analysis (VEDA) program. UV-Visible spectrum was recorded in the spectral range of 190-800 nm and the results are compared with the calculated values using TD-DFT approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results obtained from the studies of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are used to calculate molecular parameters like ionization potential, electron affinity, global hardness, electron chemical potential and global electrophilicity.

The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study.

PubMed

Tabrizi, Shadan Ghassemi; Pelmenschikov, Vladimir; Noodleman, Louis; Kaupp, Martin

2016-01-12

An unprecedented [4Fe-3S] cluster proximal to the regular [NiFe] active site has recently been found to be responsible for the ability of membrane-bound hydrogenases (MBHs) to oxidize dihydrogen in the presence of ambient levels of oxygen. Starting from proximal cluster models of a recent DFT study on the redox-dependent structural transformation of the [4Fe-3S] cluster, (57)Fe Mössbauer parameters (electric field gradients, isomer shifts, and nuclear hyperfine couplings) were calculated using DFT. Our results revise the previously reported correspondence of Mössbauer signals and iron centers in the [4Fe-3S](3+) reduced-state proximal cluster. Similar conflicting assignments are also resolved for the [4Fe-3S](5+) superoxidized state with particular regard to spin-coupling in the broken-symmetry DFT calculations. Calculated (57)Fe hyperfine coupling (HFC) tensors expose discrepancies in the experimental set of HFC tensors and substantiate the need for additional experimental work on the magnetic properties of the MBH proximal cluster in its reduced and superoxidized redox states.

Multirate-based fast parallel algorithms for 2-D DHT-based real-valued discrete Gabor transform.

PubMed

Tao, Liang; Kwan, Hon Keung

2012-07-01

Novel algorithms for the multirate and fast parallel implementation of the 2-D discrete Hartley transform (DHT)-based real-valued discrete Gabor transform (RDGT) and its inverse transform are presented in this paper. A 2-D multirate-based analysis convolver bank is designed for the 2-D RDGT, and a 2-D multirate-based synthesis convolver bank is designed for the 2-D inverse RDGT. The parallel channels in each of the two convolver banks have a unified structure and can apply the 2-D fast DHT algorithm to speed up their computations. The computational complexity of each parallel channel is low and is independent of the Gabor oversampling rate. All the 2-D RDGT coefficients of an image are computed in parallel during the analysis process and can be reconstructed in parallel during the synthesis process. The computational complexity and time of the proposed parallel algorithms are analyzed and compared with those of the existing fastest algorithms for 2-D discrete Gabor transforms. The results indicate that the proposed algorithms are the fastest, which make them attractive for real-time image processing.

Fast algorithm for bilinear transforms in optics

NASA Astrophysics Data System (ADS)

Ostrovsky, Andrey S.; Martinez-Niconoff, Gabriel C.; Ramos Romero, Obdulio; Cortes, Liliana

2000-10-01

The fast algorithm for calculating the bilinear transform in the optical system is proposed. This algorithm is based on the coherent-mode representation of the cross-spectral density function of the illumination. The algorithm is computationally efficient when the illumination is partially coherent. Numerical examples are studied and compared with the theoretical results.

Hydrogen bonding in malonaldehyde: a density functional and reparametrized semiempirical approach

NASA Astrophysics Data System (ADS)

Kovačević, Goran; Hrenar, Tomica; Došlić, Nadja

2003-08-01

Intramolecular proton transfer in malonaldehyde (MA) has been investigated by density functional theory (DFT). The DFT results were used for the construction of a high quality semiempirical potential energy surface with a reparametrized PM3 Hamiltonian. A two-step reparameterization procedure is proposed in which (i) the PM3-MAIS core-core functions for the O-H and H-H interactions were used and a new functional form for the O-O correction function was proposed and (ii) a set of specific reaction parameters (SRP) has been obtained via genetic algorithm optimization. The quality of the reparametrized semiempirical potential energy surfaces was tested by calculating the tunneling splitting of vibrational levels and the anharmonic vibrational frequencies of the system. The applicability to multi-dimensional dynamics in large molecular systems is discussed.

Thermodynamics, kinetics, and catalytic effect of dehydrogenation from MgH2 stepped surfaces and nanocluster: a DFT study

NASA Astrophysics Data System (ADS)

Reich, Jason; Wang, Linlin; Johnson, Duane

2013-03-01

We detail the results of a Density Functional Theory (DFT) based study of hydrogen desorption, including thermodynamics and kinetics with(out) catalytic dopants, on stepped (110) rutile and nanocluster MgH2. We investigate competing configurations (optimal surface and nanoparticle configurations) using simulated annealing with additional converged results at 0 K, necessary for finding the low-energy, doped MgH2 nanostructures. Thermodynamics of hydrogen desorption from unique dopant sites will be shown, as well as activation energies using the Nudged Elastic Band algorithm. To compare to experiment, both stepped structures and nanoclusters are required to understanding and predict the effects of ball milling. We demonstrate how these model systems relate to the intermediary sized structures typically seen in ball milling experiments.

Fast algorithm for chirp transforms with zooming-in ability and its applications.

PubMed

Deng, X; Bihari, B; Gan, J; Zhao, F; Chen, R T

2000-04-01

A general fast numerical algorithm for chirp transforms is developed by using two fast Fourier transforms and employing an analytical kernel. This new algorithm unifies the calculations of arbitrary real-order fractional Fourier transforms and Fresnel diffraction. Its computational complexity is better than a fast convolution method using Fourier transforms. Furthermore, one can freely choose the sampling resolutions in both x and u space and zoom in on any portion of the data of interest. Computational results are compared with analytical ones. The errors are essentially limited by the accuracy of the fast Fourier transforms and are higher than the order 10(-12) for most cases. As an example of its application to scalar diffraction, this algorithm can be used to calculate near-field patterns directly behind the aperture, 0 < or = z < d2/lambda. It compensates another algorithm for Fresnel diffraction that is limited to z > d2/lambdaN [J. Opt. Soc. Am. A 15, 2111 (1998)]. Experimental results from waveguide-output microcoupler diffraction are in good agreement with the calculations.

A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix [A projected preconditioned conjugate gradient algorithm for computing a large eigenspace of a Hermitian matrix

DOE PAGES

Vecharynski, Eugene; Yang, Chao; Pask, John E.

2015-02-25

Here, we present an iterative algorithm for computing an invariant subspace associated with the algebraically smallest eigenvalues of a large sparse or structured Hermitian matrix A. We are interested in the case in which the dimension of the invariant subspace is large (e.g., over several hundreds or thousands) even though it may still be small relative to the dimension of A. These problems arise from, for example, density functional theory (DFT) based electronic structure calculations for complex materials. The key feature of our algorithm is that it performs fewer Rayleigh–Ritz calculations compared to existing algorithms such as the locally optimalmore » block preconditioned conjugate gradient or the Davidson algorithm. It is a block algorithm, and hence can take advantage of efficient BLAS3 operations and be implemented with multiple levels of concurrency. We discuss a number of practical issues that must be addressed in order to implement the algorithm efficiently on a high performance computer.« less

Fast-match on particle swarm optimization with variant system mechanism

NASA Astrophysics Data System (ADS)

Wang, Yuehuang; Fang, Xin; Chen, Jie

2018-03-01

Fast-Match is a fast and effective algorithm for approximate template matching under 2D affine transformations, which can match the target with maximum similarity without knowing the target gesture. It depends on the minimum Sum-of-Absolute-Differences (SAD) error to obtain the best affine transformation. The algorithm is widely used in the field of matching images because of its fastness and robustness. In this paper, our approach is to search an approximate affine transformation over Particle Swarm Optimization (PSO) algorithm. We treat each potential transformation as a particle that possesses memory function. Each particle is given a random speed and flows throughout the 2D affine transformation space. To accelerate the algorithm and improve the abilities of seeking the global excellent result, we have introduced the variant system mechanism on this basis. The benefit is that we can avoid matching with huge amount of potential transformations and falling into local optimal condition, so that we can use a few transformations to approximate the optimal solution. The experimental results prove that our method has a faster speed and a higher accuracy performance with smaller affine transformation space.

Optical conductivity calculation of a k.p model semiconductor GaAs incorporating first-order electron-hole vertex correction

NASA Astrophysics Data System (ADS)

Nurhuda, Maryam; Aziz Majidi, Muhammad

2018-04-01

The role of excitons in semiconducting materials carries potential applications. Experimental results show that excitonic signals also appear in optical absorption spectra of semiconductor system with narrow gap, such as Gallium Arsenide (GaAs). While on the theoretical side, calculation of optical spectra based purely on Density Functional Theory (DFT) without taking electron-hole (e-h) interactions into account does not lead to the appearance of any excitonic signal. Meanwhile, existing DFT-based algorithms that include a full vertex correction through Bethe-Salpeter equation may reveal an excitonic signal, but the algorithm has not provided a way to analyze the excitonic signal further. Motivated to provide a way to isolate the excitonic effect in the optical response theoretically, we develop a method of calculation for the optical conductivity of a narrow band-gap semiconductor GaAs within the 8-band k.p model that includes electron-hole interactions through first-order electron-hole vertex correction. Our calculation confirms that the first-order e-h vertex correction reveals excitonic signal around 1.5 eV (the band gap edge), consistent with the experimental data.

Determination of water depth with high-resolution satellite imagery over variable bottom types

USGS Publications Warehouse

Stumpf, Richard P.; Holderied, Kristine; Sinclair, Mark

2003-01-01

A standard algorithm for determining depth in clear water from passive sensors exists; but it requires tuning of five parameters and does not retrieve depths where the bottom has an extremely low albedo. To address these issues, we developed an empirical solution using a ratio of reflectances that has only two tunable parameters and can be applied to low-albedo features. The two algorithms--the standard linear transform and the new ratio transform--were compared through analysis of IKONOS satellite imagery against lidar bathymetry. The coefficients for the ratio algorithm were tuned manually to a few depths from a nautical chart, yet performed as well as the linear algorithm tuned using multiple linear regression against the lidar. Both algorithms compensate for variable bottom type and albedo (sand, pavement, algae, coral) and retrieve bathymetry in water depths of less than 10-15 m. However, the linear transform does not distinguish depths >15 m and is more subject to variability across the studied atolls. The ratio transform can, in clear water, retrieve depths in >25 m of water and shows greater stability between different areas. It also performs slightly better in scattering turbidity than the linear transform. The ratio algorithm is somewhat noisier and cannot always adequately resolve fine morphology (structures smaller than 4-5 pixels) in water depths >15-20 m. In general, the ratio transform is more robust than the linear transform.

Molecular Isotopic Distribution Analysis (MIDAs) with Adjustable Mass Accuracy

NASA Astrophysics Data System (ADS)

Alves, Gelio; Ogurtsov, Aleksey Y.; Yu, Yi-Kuo

2014-01-01

In this paper, we present Molecular Isotopic Distribution Analysis (MIDAs), a new software tool designed to compute molecular isotopic distributions with adjustable accuracies. MIDAs offers two algorithms, one polynomial-based and one Fourier-transform-based, both of which compute molecular isotopic distributions accurately and efficiently. The polynomial-based algorithm contains few novel aspects, whereas the Fourier-transform-based algorithm consists mainly of improvements to other existing Fourier-transform-based algorithms. We have benchmarked the performance of the two algorithms implemented in MIDAs with that of eight software packages (BRAIN, Emass, Mercury, Mercury5, NeutronCluster, Qmass, JFC, IC) using a consensus set of benchmark molecules. Under the proposed evaluation criteria, MIDAs's algorithms, JFC, and Emass compute with comparable accuracy the coarse-grained (low-resolution) isotopic distributions and are more accurate than the other software packages. For fine-grained isotopic distributions, we compared IC, MIDAs's polynomial algorithm, and MIDAs's Fourier transform algorithm. Among the three, IC and MIDAs's polynomial algorithm compute isotopic distributions that better resemble their corresponding exact fine-grained (high-resolution) isotopic distributions. MIDAs can be accessed freely through a user-friendly web-interface at http://www.ncbi.nlm.nih.gov/CBBresearch/Yu/midas/index.html.

Molecular Isotopic Distribution Analysis (MIDAs) with adjustable mass accuracy.

PubMed

Alves, Gelio; Ogurtsov, Aleksey Y; Yu, Yi-Kuo

2014-01-01

In this paper, we present Molecular Isotopic Distribution Analysis (MIDAs), a new software tool designed to compute molecular isotopic distributions with adjustable accuracies. MIDAs offers two algorithms, one polynomial-based and one Fourier-transform-based, both of which compute molecular isotopic distributions accurately and efficiently. The polynomial-based algorithm contains few novel aspects, whereas the Fourier-transform-based algorithm consists mainly of improvements to other existing Fourier-transform-based algorithms. We have benchmarked the performance of the two algorithms implemented in MIDAs with that of eight software packages (BRAIN, Emass, Mercury, Mercury5, NeutronCluster, Qmass, JFC, IC) using a consensus set of benchmark molecules. Under the proposed evaluation criteria, MIDAs's algorithms, JFC, and Emass compute with comparable accuracy the coarse-grained (low-resolution) isotopic distributions and are more accurate than the other software packages. For fine-grained isotopic distributions, we compared IC, MIDAs's polynomial algorithm, and MIDAs's Fourier transform algorithm. Among the three, IC and MIDAs's polynomial algorithm compute isotopic distributions that better resemble their corresponding exact fine-grained (high-resolution) isotopic distributions. MIDAs can be accessed freely through a user-friendly web-interface at http://www.ncbi.nlm.nih.gov/CBBresearch/Yu/midas/index.html.

An algorithm to compute the sequency ordered Walsh transform

NASA Technical Reports Server (NTRS)

Larsen, H.

1976-01-01

A fast sequency-ordered Walsh transform algorithm is presented; this sequency-ordered fast transform is complementary to the sequency-ordered fast Walsh transform introduced by Manz (1972) and eliminating gray code reordering through a modification of the basic fast Hadamard transform structure. The new algorithm retains the advantages of its complement (it is in place and is its own inverse), while differing in having a decimation-in time structure, accepting data in normal order, and returning the coefficients in bit-reversed sequency order. Applications include estimation of Walsh power spectra for a random process, sequency filtering and computing logical autocorrelations, and selective bit reversing.

Watermarking on 3D mesh based on spherical wavelet transform.

PubMed

Jin, Jian-Qiu; Dai, Min-Ya; Bao, Hu-Jun; Peng, Qun-Sheng

2004-03-01

In this paper we propose a robust watermarking algorithm for 3D mesh. The algorithm is based on spherical wavelet transform. Our basic idea is to decompose the original mesh into a series of details at different scales by using spherical wavelet transform; the watermark is then embedded into the different levels of details. The embedding process includes: global sphere parameterization, spherical uniform sampling, spherical wavelet forward transform, embedding watermark, spherical wavelet inverse transform, and at last resampling the mesh watermarked to recover the topological connectivity of the original model. Experiments showed that our algorithm can improve the capacity of the watermark and the robustness of watermarking against attacks.

Study on the noncoincidence effect phenomenon using matrix isolated Raman spectra and the proposed structural organization model of acetone in condense phase

NASA Astrophysics Data System (ADS)

Xu, Wenwen; Wu, Fengqi; Zhao, Yanying; Zhou, Ran; Wang, Huigang; Zheng, Xuming; Ni, Bukuo

2017-03-01

The isotropic and anisotropic Raman spectra of acetone and deuterated acetone isolated in an argon matrix have been recorded for the understanding of noncoincidence effect (NCE) phenomenon. According to the matrix isolated Raman spectra and DFT calculations, we proposed aggregated model for the explanations of the acetone C=O vibration NCE phenomenon and its concentration effect. The experimental data were in consistence with the DFT calculations performed at the B3LYP-D3/6-311 G (d,p) levels based on the proposed model. The experimental identification of the monomer, dimer and trimer are reported here, and the dynamic of the transformation from monomer to aggregated structure can be easily controlled by tuning annealing temperature.

[A new peak detection algorithm of Raman spectra].

PubMed

Jiang, Cheng-Zhi; Sun, Qiang; Liu, Ying; Liang, Jing-Qiu; An, Yan; Liu, Bing

2014-01-01

The authors proposed a new Raman peak recognition method named bi-scale correlation algorithm. The algorithm uses the combination of the correlation coefficient and the local signal-to-noise ratio under two scales to achieve Raman peak identification. We compared the performance of the proposed algorithm with that of the traditional continuous wavelet transform method through MATLAB, and then tested the algorithm with real Raman spectra. The results show that the average time for identifying a Raman spectrum is 0.51 s with the algorithm, while it is 0.71 s with the continuous wavelet transform. When the signal-to-noise ratio of Raman peak is greater than or equal to 6 (modern Raman spectrometers feature an excellent signal-to-noise ratio), the recognition accuracy with the algorithm is higher than 99%, while it is less than 84% with the continuous wavelet transform method. The mean and the standard deviations of the peak position identification error of the algorithm are both less than that of the continuous wavelet transform method. Simulation analysis and experimental verification prove that the new algorithm possesses the following advantages: no needs of human intervention, no needs of de-noising and background removal operation, higher recognition speed and higher recognition accuracy. The proposed algorithm is operable in Raman peak identification.

Aluminum Coprecipitates with Fe (hydr)oxides: Does Isomorphous Substitution of Al3plus for Fe3plus in Goethite Occur

DOE Office of Scientific and Technical Information (OSTI.GOV)

E Bazilevskaya; D Archibald; M Aryanpour

2011-12-31

Iron (hydr)oxides are common in natural environments and typically contain large amounts of impurities, presumably the result of coprecipitation processes. Coprecipitation of Al with Fe (hydr)oxides occurs, for example, during alternating reduction-oxidation cycles that promote dissolution of Fe from Fe-containing phases and its re-precipitation as Fe-Al (hydr)oxides. We used chemical and spectroscopic analyses to study the formation and transformation of Al coprecipitates with Fe (hydr)oxides. In addition, periodic density functional theory (DFT) computations were performed to assess the structural and energetic effects of isolated or clustered Al atoms at 8 and 25 mol% Al substitution in the goethite structure. Coprecipitatesmore » were synthesized by raising the pH of dilute homogeneous solutions containing a range of Fe and Al concentrations (100% Fe to 100% Al) to 5. The formation of ferrihydrite in initial suspensions with {<=}20 mol% Al, and of ferrihydrite and gibbsite in initial suspensions with {>=}25 mol% Al was confirmed by infrared spectroscopic and synchrotron-based X-ray diffraction analyses. While base titrations showed a buffer region that corresponded to the hydrolysis of Fe in initial solutions with {<=}25 mol% Al, all of the Al present in these solutions was retained by the solid phases at pH 5, thus indicating Al coprecipitation with the primary Fe hydroxide precipitate. In contrast, two buffer regions were observed in solutions with 30 mol% Al (at pH {approx}2.25 for Fe{sup 3+} and at pH {approx}4 for Al{sup 3+}), suggesting the formation of Fe and Al (hydr)oxides as two separate phases. The Al content of initial coprecipitates influenced the extent of ferrihydrite transformation and of its transformation products as indicated by the presence of goethite, hematite and/or ferrihydrite in aged suspensions. DFT experiments showed that: (i) optimized unit cell parameters for Al-substituted goethites (8 and 25 Mol% Al) in clustered arrangement (i.e., the formation of diaspore-like clusters) were in good agreement with available experimental data whereas optimized unit cell parameters for isolated Al atoms were not, and (ii) Al-substituted goethites with Al in diaspore-like clusters resulted in more energetically favored structures. Combined experimental and DFT results are consistent with the coprecipitation of Al with Fe (hydr)oxides and with the formation of diaspore-like clusters, whereas DFT results suggest isomorphous Al for Fe substitution within goethite is unlike at 8 mol% Al substitution.« less

Metascalable molecular dynamics simulation of nano-mechano-chemistry

NASA Astrophysics Data System (ADS)

Shimojo, F.; Kalia, R. K.; Nakano, A.; Nomura, K.; Vashishta, P.

2008-07-01

We have developed a metascalable (or 'design once, scale on new architectures') parallel application-development framework for first-principles based simulations of nano-mechano-chemical processes on emerging petaflops architectures based on spatiotemporal data locality principles. The framework consists of (1) an embedded divide-and-conquer (EDC) algorithmic framework based on spatial locality to design linear-scaling algorithms, (2) a space-time-ensemble parallel (STEP) approach based on temporal locality to predict long-time dynamics, and (3) a tunable hierarchical cellular decomposition (HCD) parallelization framework to map these scalable algorithms onto hardware. The EDC-STEP-HCD framework exposes and expresses maximal concurrency and data locality, thereby achieving parallel efficiency as high as 0.99 for 1.59-billion-atom reactive force field molecular dynamics (MD) and 17.7-million-atom (1.56 trillion electronic degrees of freedom) quantum mechanical (QM) MD in the framework of the density functional theory (DFT) on adaptive multigrids, in addition to 201-billion-atom nonreactive MD, on 196 608 IBM BlueGene/L processors. We have also used the framework for automated execution of adaptive hybrid DFT/MD simulation on a grid of six supercomputers in the US and Japan, in which the number of processors changed dynamically on demand and tasks were migrated according to unexpected faults. The paper presents the application of the framework to the study of nanoenergetic materials: (1) combustion of an Al/Fe2O3 thermite and (2) shock initiation and reactive nanojets at a void in an energetic crystal.

Molecular structure, vibrational spectra, NBO, UV and first order hyperpolarizability, analysis of 4-Chloro-dl-phenylalanine by density functional theory.

PubMed

Govindarasu, K; Kavitha, E

2014-12-10

The Fourier transform infrared (4000-400cm(-1)) and Fourier transform Raman (3500-50cm(-1)) spectra of 4-Chloro-dl-phenylalanine (4CLPA) were recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational wavenumbers were investigated with the help of density functional theory (DFT) method using B3LYP/6-31G(d,p) as basis set. The observed vibrational wavenumbers were compared with the calculated results. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. Predicted electronic absorption spectra from TD-DFT calculation have been analyzed comparing with the UV-Vis (200-800nm) spectrum. The effects of chlorine and ethylene group substituent in benzene ring in the vibrational wavenumbers have been analyzed. The HOMO-LUMO energy gap explains the charge interaction taking place within the molecule. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of 4CLPA were calculated. The Chemical reactivity and chemical potential of 4CLPA is calculated. In addition, molecular electrostatic potential (MEP), frontier molecular orbital (FMO) analysis were investigated using theoretical calculations. Published by Elsevier B.V.

Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide.

PubMed

Balachandran, V; Janaki, A; Nataraj, A

2014-01-24

The Fourier-Transform infrared and Fourier-Transform Raman spectra of thiophene-2-carbohydrazide (TCH) was recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1). Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of TCH were carried out by DFT (B3LYP) method with 6-311++G(d,p) as basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. Stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV spectrum was measured in different solvent. The energy and oscillator strength are calculated by Time Dependant Density Functional Theory (TD-DFT) results. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. The complete assignments were performed on the basis of the potential energy distribution (PED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method. Finally the theoretical FT-IR, FT-Raman, and UV spectra of the title molecule have also been constructed. Copyright © 2013 Elsevier B.V. All rights reserved.

pH-Induced transformation of ligated Au25 to brighter Au23 nanoclusters.

PubMed

Waszkielewicz, Magdalena; Olesiak-Banska, Joanna; Comby-Zerbino, Clothilde; Bertorelle, Franck; Dagany, Xavier; Bansal, Ashu K; Sajjad, Muhammad T; Samuel, Ifor D W; Sanader, Zeljka; Rozycka, Miroslawa; Wojtas, Magdalena; Matczyszyn, Katarzyna; Bonacic-Koutecky, Vlasta; Antoine, Rodolphe; Ozyhar, Andrzej; Samoc, Marek

2018-05-01

Thiolate-protected gold nanoclusters have recently attracted considerable attention due to their size-dependent luminescence characterized by a long lifetime and large Stokes shift. However, the optimization of nanocluster properties such as the luminescence quantum yield is still a challenge. We report here the transformation of Au25Capt18 (Capt labels captopril) nanoclusters occurring at low pH and yielding a product with a much increased luminescence quantum yield which we have identified as Au23Capt17. We applied a simple method of treatment with HCl to accomplish this transformation and we characterized the absorption and emission of the newly created ligated nanoclusters as well as their morphology. Based on DFT calculations we show which Au nanocluster size transformations can lead to highly luminescent species such as Au23Capt17.

A fast complex integer convolution using a hybrid transform

NASA Technical Reports Server (NTRS)

Reed, I. S.; K Truong, T.

1978-01-01

It is shown that the Winograd transform can be combined with a complex integer transform over the Galois field GF(q-squared) to yield a new algorithm for computing the discrete cyclic convolution of complex number points. By this means a fast method for accurately computing the cyclic convolution of a sequence of complex numbers for long convolution lengths can be obtained. This new hybrid algorithm requires fewer multiplications than previous algorithms.

Quasi-conformal mapping with genetic algorithms applied to coordinate transformations

NASA Astrophysics Data System (ADS)

González-Matesanz, F. J.; Malpica, J. A.

2006-11-01

In this paper, piecewise conformal mapping for the transformation of geodetic coordinates is studied. An algorithm, which is an improved version of a previous algorithm published by Lippus [2004a. On some properties of piecewise conformal mappings. Eesti NSV Teaduste Akademmia Toimetised Füüsika-Matemaakika 53, 92-98; 2004b. Transformation of coordinates using piecewise conformal mapping. Journal of Geodesy 78 (1-2), 40] is presented; the improvement comes from using a genetic algorithm to partition the complex plane into convex polygons, whereas the original one did so manually. As a case study, the method is applied to the transformation of the Spanish datum ED50 and ETRS89, and both its advantages and disadvantages are discussed herein.

Tensor Fukunaga-Koontz transform for small target detection in infrared images

NASA Astrophysics Data System (ADS)

Liu, Ruiming; Wang, Jingzhuo; Yang, Huizhen; Gong, Chenglong; Zhou, Yuanshen; Liu, Lipeng; Zhang, Zhen; Shen, Shuli

2016-09-01

Infrared small targets detection plays a crucial role in warning and tracking systems. Some novel methods based on pattern recognition technology catch much attention from researchers. However, those classic methods must reshape images into vectors with the high dimensionality. Moreover, vectorizing breaks the natural structure and correlations in the image data. Image representation based on tensor treats images as matrices and can hold the natural structure and correlation information. So tensor algorithms have better classification performance than vector algorithms. Fukunaga-Koontz transform is one of classification algorithms and it is a vector version method with the disadvantage of all vector algorithms. In this paper, we first extended the Fukunaga-Koontz transform into its tensor version, tensor Fukunaga-Koontz transform. Then we designed a method based on tensor Fukunaga-Koontz transform for detecting targets and used it to detect small targets in infrared images. The experimental results, comparison through signal-to-clutter, signal-to-clutter gain and background suppression factor, have validated the advantage of the target detection based on the tensor Fukunaga-Koontz transform over that based on the Fukunaga-Koontz transform.

Symmetric log-domain diffeomorphic Registration: a demons-based approach.

PubMed

Vercauteren, Tom; Pennec, Xavier; Perchant, Aymeric; Ayache, Nicholas

2008-01-01

Modern morphometric studies use non-linear image registration to compare anatomies and perform group analysis. Recently, log-Euclidean approaches have contributed to promote the use of such computational anatomy tools by permitting simple computations of statistics on a rather large class of invertible spatial transformations. In this work, we propose a non-linear registration algorithm perfectly fit for log-Euclidean statistics on diffeomorphisms. Our algorithm works completely in the log-domain, i.e. it uses a stationary velocity field. This implies that we guarantee the invertibility of the deformation and have access to the true inverse transformation. This also means that our output can be directly used for log-Euclidean statistics without relying on the heavy computation of the log of the spatial transformation. As it is often desirable, our algorithm is symmetric with respect to the order of the input images. Furthermore, we use an alternate optimization approach related to Thirion's demons algorithm to provide a fast non-linear registration algorithm. First results show that our algorithm outperforms both the demons algorithm and the recently proposed diffeomorphic demons algorithm in terms of accuracy of the transformation while remaining computationally efficient.

Context-Sensitive Grammar Transform: Compression and Pattern Matching

NASA Astrophysics Data System (ADS)

Maruyama, Shirou; Tanaka, Youhei; Sakamoto, Hiroshi; Takeda, Masayuki

A framework of context-sensitive grammar transform for speeding-up compressed pattern matching (CPM) is proposed. A greedy compression algorithm with the transform model is presented as well as a Knuth-Morris-Pratt (KMP)-type compressed pattern matching algorithm. The compression ratio is a match for gzip and Re-Pair, and the search speed of our CPM algorithm is almost twice faster than the KMP-type CPM algorithm on Byte-Pair-Encoding by Shibata et al.[18], and in the case of short patterns, faster than the Boyer-Moore-Horspool algorithm with the stopper encoding by Rautio et al.[14], which is regarded as one of the best combinations that allows a practically fast search.

The model of encryption algorithm based on non-positional polynomial notations and constructed on an SP-network

NASA Astrophysics Data System (ADS)

Kapalova, N.; Haumen, A.

2018-05-01

This paper addresses to structures and properties of the cryptographic information protection algorithm model based on NPNs and constructed on an SP-network. The main task of the research is to increase the cryptostrength of the algorithm. In the paper, the transformation resulting in the improvement of the cryptographic strength of the algorithm is described in detail. The proposed model is based on an SP-network. The reasons for using the SP-network in this model are the conversion properties used in these networks. In the encryption process, transformations based on S-boxes and P-boxes are used. It is known that these transformations can withstand cryptanalysis. In addition, in the proposed model, transformations that satisfy the requirements of the "avalanche effect" are used. As a result of this work, a computer program that implements an encryption algorithm model based on the SP-network has been developed.

Remote-sensing image encryption in hybrid domains

NASA Astrophysics Data System (ADS)

Zhang, Xiaoqiang; Zhu, Guiliang; Ma, Shilong

2012-04-01

Remote-sensing technology plays an important role in military and industrial fields. Remote-sensing image is the main means of acquiring information from satellites, which always contain some confidential information. To securely transmit and store remote-sensing images, we propose a new image encryption algorithm in hybrid domains. This algorithm makes full use of the advantages of image encryption in both spatial domain and transform domain. First, the low-pass subband coefficients of image DWT (discrete wavelet transform) decomposition are sorted by a PWLCM system in transform domain. Second, the image after IDWT (inverse discrete wavelet transform) reconstruction is diffused with 2D (two-dimensional) Logistic map and XOR operation in spatial domain. The experiment results and algorithm analyses show that the new algorithm possesses a large key space and can resist brute-force, statistical and differential attacks. Meanwhile, the proposed algorithm has the desirable encryption efficiency to satisfy requirements in practice.

Speckle noise reduction in quantitative optical metrology techniques by application of the discrete wavelet transformation

NASA Astrophysics Data System (ADS)

Furlong, Cosme; Pryputniewicz, Ryszard J.

2002-06-01

Effective suppression of speckle noise content in interferometric data images can help in improving accuracy and resolution of the results obtained with interferometric optical metrology techniques. In this paper, novel speckle noise reduction algorithms based on the discrete wavelet transformation are presented. The algorithms proceed by: (a) estimating the noise level contained in the interferograms of interest, (b) selecting wavelet families, (c) applying the wavelet transformation using the selected families, (d) wavelet thresholding, and (e) applying the inverse wavelet transformation, producing denoised interferograms. The algorithms are applied to the different stages of the processing procedures utilized for generation of quantitative speckle correlation interferometry data of fiber-optic based opto-electronic holography (FOBOEH) techniques, allowing identification of optimal processing conditions. It is shown that wavelet algorithms are effective for speckle noise reduction while preserving image features otherwise faded with other algorithms.

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.

PubMed

Saravanan, S; Balachandran, V

2014-09-15

This study represents an integral approach towards understanding the electronic and structural aspects of 3-tert-butyl-4-methoxyphenol (TBMP). Fourier-transform Infrared (FT-IR) and Fourier-transform Raman (FT-Raman) spectra of TBMP was recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) methods using 6-311++G (d,p) basis set. The most stable conformer of TBMP was identified from the computational results. The assignments of vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of TBMP have been discussed. The stability and charge delocalization of the molecule was studied by Natural Bond Orbital (NBO) analysis. UV-Visible spectrum and effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach with B3LYP/6-311++G (d,p) level of theory. The molecule orbital contributions are studied by density of energy states (DOSs). The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MEP). Mulliken analysis of atomic charges is also calculated. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacities, standard entropy and standard enthalpy changes with temperatures. Global hardness, global softness, global electrophilicity and ionization potential of the title compound are determined. Copyright © 2014 Elsevier B.V. All rights reserved.

Structure of the SnO2(110 ) -(4 ×1 ) Surface

NASA Astrophysics Data System (ADS)

Merte, Lindsay R.; Jørgensen, Mathias S.; Pussi, Katariina; Gustafson, Johan; Shipilin, Mikhail; Schaefer, Andreas; Zhang, Chu; Rawle, Jonathan; Nicklin, Chris; Thornton, Geoff; Lindsay, Robert; Hammer, Bjørk; Lundgren, Edvin

2017-09-01

Using surface x-ray diffraction (SXRD), quantitative low-energy electron diffraction (LEED), and density-functional theory (DFT) calculations, we have determined the structure of the (4 ×1 ) reconstruction formed by sputtering and annealing of the SnO2(110 ) surface. We find that the reconstruction consists of an ordered arrangement of Sn3O3 clusters bound atop the bulk-terminated SnO2(110 ) surface. The model was found by application of a DFT-based evolutionary algorithm with surface compositions based on SXRD, and shows excellent agreement with LEED and with previously published scanning tunneling microscopy measurements. The model proposed previously consisting of in-plane oxygen vacancies is thus shown to be incorrect, and our result suggests instead that Sn(II) species in interstitial positions are the more relevant features of reduced SnO2(110 ) surfaces.

Superfast algorithms of multidimensional discrete k-wave transforms and Volterra filtering based on superfast radon transform

NASA Astrophysics Data System (ADS)

Labunets, Valeri G.; Labunets-Rundblad, Ekaterina V.; Astola, Jaakko T.

2001-12-01

Fast algorithms for a wide class of non-separable n-dimensional (nD) discrete unitary K-transforms (DKT) are introduced. They need less 1D DKTs than in the case of the classical radix-2 FFT-type approach. The method utilizes a decomposition of the nD K-transform into the product of a new nD discrete Radon transform and of a set of parallel/independ 1D K-transforms. If the nD K-transform has a separable kernel (e.g., the case of the discrete Fourier transform) our approach leads to decrease of multiplicative complexity by the factor of n comparing to the classical row/column separable approach. It is well known that an n-th order Volterra filter of one dimensional signal can be evaluated by an appropriate nD linear convolution. This work describes new superfast algorithm for Volterra filtering. New approach is based on the superfast discrete Radon and Nussbaumer polynomial transforms.

Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study

NASA Astrophysics Data System (ADS)

Hafizi, Roohollah; Hashemifar, S. Javad; Alaei, Mojtaba; Jangrouei, MohammadReza; Akbarzadeh, Hadi

2016-12-01

In this paper, we employ an evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n = 1 - 9), within three different exchange-correlation functionals. Our results suggest that n = 5 and 8 are possible candidates for the low temperature magic sizes of WS2 nano-clusters while at temperatures above 500 Kelvin, n = 7 exhibits a comparable relative stability with n = 8. The electronic properties and energy gap of the lowest energy isomers were computed within several schemes, including semilocal Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals, hybrid B3LYP functional, many body based DFT+GW approach, ΔSCF method, and time dependent DFT calculations. Vibrational spectra of the lowest lying isomers, computed by the force constant method, are used to address IR spectra and thermal free energy of the clusters. Time dependent density functional calculation in a real time domain is applied to determine the full absorption spectra and optical gap of the lowest energy isomers of the WS2 nano-clusters.

Electronic and magnetic properties of small rhodium clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soon, Yee Yeen; Yoon, Tiem Leong; Lim, Thong Leng

2015-04-24

We report a theoretical study of the electronic and magnetic properties of rhodium-atomic clusters. The lowest energy structures at the semi-empirical level of rhodium clusters are first obtained from a novel global-minimum search algorithm, known as PTMBHGA, where Gupta potential is used to describe the atomic interaction among the rhodium atoms. The structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof generalized gradient approximation. For the purpose of calculating the magnetic moment of a given cluster, we calculate the optimized structure as a function of the spin multiplicity within the DFT framework.more » The resultant magnetic moments with the lowest energies so obtained allow us to work out the magnetic moment as a function of cluster size. Rhodium atomic clusters are found to display a unique variation in the magnetic moment as the cluster size varies. However, Rh{sub 4} and Rh{sub 6} are found to be nonmagnetic. Electronic structures of the magnetic ground-state structures are also investigated within the DFT framework. The results are compared against those based on different theoretical approaches available in the literature.« less

A study of isotropic-nematic transition of quadrupolar Gay-Berne fluid using density-functional theory approach

NASA Astrophysics Data System (ADS)

Singh, Ram Chandra; Ram, Jokhan

2011-11-01

The effects of quadrupole moments on the isotropic-nematic (IN) phase transitions are studied using the density-functional theory (DFT) for a Gay-Berne (GB) fluid for a range of length-to-breadth parameters ? in the reduced temperature range ? . The pair-correlation functions of the isotropic phase, which enter into the DFT as input parameters are found by solving the Percus-Yevick integral equation theory. The method used involves an expansion of angle-dependent functions appearing in the integral equations in terms of spherical harmonics and the harmonic coefficients are obtained by an iterative algorithm. All the terms of harmonic coefficients which involve l indices up to less than or equal to 6 are considered. The numerical accuracy of the results depends on the number of spherical harmonic coefficients considered for each orientation-dependent function. As the length-to-breadth ratio of quadrupolar GB molecules is increased, the IN transition is seen to move to lower density (and pressure) at a given temperature. It has been observed that the DFT is good to study the IN transitions in such fluids. The theoretical results have also been compared with the computer simulation results wherever they are available.

Conformational analysis of capsaicin using 13C, 15N MAS NMR, GIAO DFT and GA calculations

NASA Astrophysics Data System (ADS)

Siudem, Paweł; Paradowska, Katarzyna; Bukowicki, Jarosław

2017-10-01

Capsaicin produced by plants from genus Capsicum exerts multiple pharmacological effects and has found applications in food and pharmaceutical industry. The alkaloid was studied by a combined approach: solid-state NMR, GA conformational search and GIAO DFT methods. The 13C CPMAS NMR spectra were recorded using variable contact time and dipolar dephasing experiments. The results of cross-polarization (CP) kinetics, such as TCP values and long T1ρH (100-200 ms), indicated that the capsaicin molecule is fairly mobile, especially at the end of the aliphatic chain. The15N MAS NMR spectrum showed one narrow signal at -255 ppm. Genetic algorithm (GA) search with multi modal optimization was used to find low-energy conformations of capsaicin. Theoretical GIAO DFT calculations were performed using different basis sets to characterize five selected conformations. 13C CPMAS NMR was used as a validation method and the experimental chemical shifts were compared with those calculated for selected stable conformers. Conformational analysis suggests that the side chain can be bent or extended. A comparison of the experimental and the calculated chemical shifts indicates that solid capsaicin does not have the same structure as those established by PWXRD.

Study on the algorithm of computational ghost imaging based on discrete fourier transform measurement matrix

NASA Astrophysics Data System (ADS)

Zhang, Leihong; Liang, Dong; Li, Bei; Kang, Yi; Pan, Zilan; Zhang, Dawei; Gao, Xiumin; Ma, Xiuhua

2016-07-01

On the basis of analyzing the cosine light field with determined analytic expression and the pseudo-inverse method, the object is illuminated by a presetting light field with a determined discrete Fourier transform measurement matrix, and the object image is reconstructed by the pseudo-inverse method. The analytic expression of the algorithm of computational ghost imaging based on discrete Fourier transform measurement matrix is deduced theoretically, and compared with the algorithm of compressive computational ghost imaging based on random measurement matrix. The reconstruction process and the reconstruction error are analyzed. On this basis, the simulation is done to verify the theoretical analysis. When the sampling measurement number is similar to the number of object pixel, the rank of discrete Fourier transform matrix is the same as the one of the random measurement matrix, the PSNR of the reconstruction image of FGI algorithm and PGI algorithm are similar, the reconstruction error of the traditional CGI algorithm is lower than that of reconstruction image based on FGI algorithm and PGI algorithm. As the decreasing of the number of sampling measurement, the PSNR of reconstruction image based on FGI algorithm decreases slowly, and the PSNR of reconstruction image based on PGI algorithm and CGI algorithm decreases sharply. The reconstruction time of FGI algorithm is lower than that of other algorithms and is not affected by the number of sampling measurement. The FGI algorithm can effectively filter out the random white noise through a low-pass filter and realize the reconstruction denoising which has a higher denoising capability than that of the CGI algorithm. The FGI algorithm can improve the reconstruction accuracy and the reconstruction speed of computational ghost imaging.

Algorithm for the classification of multi-modulating signals on the electrocardiogram.

PubMed

Mita, Mitsuo

2007-03-01

This article discusses the algorithm to measure electrocardiogram (ECG) and respiration simultaneously and to have the diagnostic potentiality for sleep apnoea from ECG recordings. The algorithm is composed by the combination with the three particular scale transform of a(j)(t), u(j)(t), o(j)(a(j)) and the statistical Fourier transform (SFT). Time and magnitude scale transforms of a(j)(t), u(j)(t) change the source into the periodic signal and tau(j) = o(j)(a(j)) confines its harmonics into a few instantaneous components at tau(j) being a common instant on two scales between t and tau(j). As a result, the multi-modulating source is decomposed by the SFT and is reconstructed into ECG, respiration and the other signals by inverse transform. The algorithm is expected to get the partial ventilation and the heart rate variability from scale transforms among a(j)(t), a(j+1)(t) and u(j+1)(t) joining with each modulation. The algorithm has a high potentiality of the clinical checkup for the diagnosis of sleep apnoea from ECG recordings.

Nonuniform sampling and non-Fourier signal processing methods in multidimensional NMR.

PubMed

Mobli, Mehdi; Hoch, Jeffrey C

2014-11-01

Beginning with the introduction of Fourier Transform NMR by Ernst and Anderson in 1966, time domain measurement of the impulse response (the free induction decay, FID) consisted of sampling the signal at a series of discrete intervals. For compatibility with the discrete Fourier transform (DFT), the intervals are kept uniform, and the Nyquist theorem dictates the largest value of the interval sufficient to avoid aliasing. With the proposal by Jeener of parametric sampling along an indirect time dimension, extension to multidimensional experiments employed the same sampling techniques used in one dimension, similarly subject to the Nyquist condition and suitable for processing via the discrete Fourier transform. The challenges of obtaining high-resolution spectral estimates from short data records using the DFT were already well understood, however. Despite techniques such as linear prediction extrapolation, the achievable resolution in the indirect dimensions is limited by practical constraints on measuring time. The advent of non-Fourier methods of spectrum analysis capable of processing nonuniformly sampled data has led to an explosion in the development of novel sampling strategies that avoid the limits on resolution and measurement time imposed by uniform sampling. The first part of this review discusses the many approaches to data sampling in multidimensional NMR, the second part highlights commonly used methods for signal processing of such data, and the review concludes with a discussion of other approaches to speeding up data acquisition in NMR. Copyright © 2014 Elsevier B.V. All rights reserved.

Fast Fourier Transform algorithm design and tradeoffs

NASA Technical Reports Server (NTRS)

Kamin, Ray A., III; Adams, George B., III

1988-01-01

The Fast Fourier Transform (FFT) is a mainstay of certain numerical techniques for solving fluid dynamics problems. The Connection Machine CM-2 is the target for an investigation into the design of multidimensional Single Instruction Stream/Multiple Data (SIMD) parallel FFT algorithms for high performance. Critical algorithm design issues are discussed, necessary machine performance measurements are identified and made, and the performance of the developed FFT programs are measured. Fast Fourier Transform programs are compared to the currently best Cray-2 FFT program.

Star products on graded manifolds and α′-corrections to Courant algebroids from string theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deser, Andreas, E-mail: andreas.deser@itp.uni-hannover.de

2015-09-15

Courant algebroids, originally used to study integrability conditions for Dirac structures, have turned out to be of central importance to study the effective supergravity limit of string theory. The search for a geometric description of T-duality leads to Double Field Theory (DFT), whose gauge algebra is governed by the C-bracket, a generalization of the Courant bracket in the sense that it reduces to the latter by solving a specific constraint. Recently, in DFT deformations of the C-bracket and O(d, d)-invariant bilinear form to first order in the closed string sigma model coupling, α′ were derived by analyzing the transformation propertiesmore » of the Neveu-Schwarz B-field. By choosing a particular Poisson structure on the Drinfel’d double corresponding to the Courant algebroid structure of the generalized tangent bundle, we are able to interpret the C-bracket and bilinear form in terms of Poisson brackets. As a result, we reproduce the α′-deformations for a specific solution to the strong constraint of DFT as expansion of a graded version of the Moyal-Weyl star product.« less

Synthesis, theoretical studies and molecular docking of a novel chlorinated tetracyclic: (Z/E)-3-(1,8-dichloro-9,10-dihydro-9,10-ethanoanthracen-11-yl)acrylaldehyde

NASA Astrophysics Data System (ADS)

Sultan, Mujeeb A.; Almansour, Abdulrahman I.; Pillai, Renjith Raveendran; Kumar, Raju Suresh; Arumugam, Natarajan; Armaković, Stevan; Armaković, Sanja J.; Soliman, Saied M.

2017-12-01

(Z/E)-3-(1,8-Dichloro-9,10-dihydro-9,10-ethanoanthracen-11-yl)acrylaldehyde 2 has been investigated experimentally and theoretically. The Wittig reaction of 1,8-dichloro-9,10-dihydro-9,10-ethanoanthracene-11-carbaldehyde 1 and (triphenylphosphoranylidene) acetaldehyde in toluene under reflux conditions resulted in compound 2. Spectroscopic characterization of compound 2 was performed by the Fourier-transform infrared spectroscopy, nuclear magnetic resonance, and high-resolution mass spectroscopy techniques. Density functional theory (DFT) calculations were conducted to study various global and local reactive properties. The spectra were also obtained by DFT calculations and corresponding comparisons were performed to validate the level of theory. Using DFT calculations, reactivity has been studied based on frontier molecular orbitals, charge distribution, average local ionization energies, Fukui functions, and bond dissociation energies for hydrogen abstraction. Molecular dynamics simulations have been used to investigate the influence of water as a solvent for compound 2. Finally, compound 2 was docked into the central and allosteric binding sites of the serotonin transporter enzyme and was found to be a good candidate as an antidepressant-like compound.

Spectroscopic studies and quantum chemical investigations of (3,4-dimethoxybenzylidene) propanedinitrile.

PubMed

Gupta, Ujval; Kumar, Vinay; Singh, Vivek K; Kant, Rajni; Khajuria, Yugal

2015-04-05

The Fourier Transform Infrared (FTIR), Ultra-Violet Visible (UV-Vis) spectroscopy and Thermogravimetric (TG) analysis of (3,4-dimethoxybenzylidene) propanedinitrile have been carried out and investigated using quantum chemical calculations. The molecular geometry, harmonic vibrational frequencies, Mulliken charges, natural atomic charges and thermodynamic properties in the ground state have been investigated by using Hartree Fock Theory (HF) and Density Functional Theory (DFT) using B3LYP functional with 6-311G(d,p) basis set. Both HF and DFT methods yield good agreement with the experimental data. Vibrational modes are assigned with the help of Vibrational Energy Distribution Analysis (VEDA) program. UV-Visible spectrum was recorded in the spectral range of 190-800nm and the results are compared with the calculated values using TD-DFT approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results obtained from the studies of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are used to calculate molecular parameters like ionization potential, electron affinity, global hardness, electron chemical potential and global electrophilicity. Copyright © 2014 Elsevier B.V. All rights reserved.

Methanol Synthesis from CO2 Hydrogenation over a Pd4/In2O3 Model Catalyst: A Combined DFT and Kinetic Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ye, Jingyun; Liu, Changjun; Mei, Donghai

2014-08-01

Methanol synthesis from CO2 hydrogenation on Pd4/In2O3 has been investigated using density functional theory (DFT) and microkinetic modeling. In this study, three possible routes in the reaction network of CO2 + H2 → CH3OH + H2O have been examined. Our DFT results show that the HCOO route competes with the RWGS route whereas a high activation barrier kinetically blocks the HCOOH route. DFT results also suggest that H2COO* + H* ↔ H2CO* +OH* and cis-COOH* + H* ↔CO* + H2O* are the rate limiting steps in the HCOO route and the RWGS route, respectively. Microkinetic modeling results demonstrate that themore » HCOO route is the dominant reaction route for methanol synthesis from CO2 hydrogenation. We found that the activation of H adatom on the small Pd cluster and the presence of H2O on the In2O3 substrate play important roles in promoting the methanol synthesis. The hydroxyl adsorbed at the interface of Pd4/In2O3 induces the transformation of the supported Pd4 cluster from a butterfly structure into a tetrahedron structure. This important structure change not only indicates the dynamical nature of the supported nanoparticle catalyst structure during the reaction but also shifts the final hydrogenation step from H2COH to CH3O.« less

Gas-phase reactions of uranate ions, UO(2)(-), UO(3)(-), UO(4)(-), and UO(4)H(-), with methanol: a convergence of experiment and theory.

PubMed

Michelini, Maria Del Carmen; Marçalo, Joaquim; Russo, Nino; Gibson, John K

2010-04-19

Bimolecular reactions of uranium oxide molecular anions with methanol have been studied experimentally, by Fourier transform ion cyclotron resonance mass spectrometry, and computationally, by density functional theory (DFT). The primary goals were to provide fundamental insights into mechanistic and structural details of model reactions of uranium oxides with organics, and to examine the validity of theoretical modeling of these types of reactions. The ions UO(3)(-), UO(4)(-), and UO(4)H(-) each reacted with methanol to give a singular product; the primary products each exhibited sequential reactions with two additional methanol molecules to again give singular products. The observed reactions were elimination of water, formaldehyde, or hydrogen, and in one case addition of a methanol molecule. The potential energy profiles were computed for each reaction, and isotopic labeling experiments were performed to probe the validity of the computed mechanisms and structures-in each case where the experiments could be compared with the theory there was concurrence, clearly establishing the efficacy of the employed DFT methodologies for these and related reaction systems. The DFT results were furthermore in accord with the surprisingly inert nature of UO(2)(-). The results provide a basis to understand mechanisms of key reactions of uranium oxides with organics, and a foundation to extend DFT methodologies to more complex actinide systems which are not amenable to such direct experimental studies.

Supramolecular assembly of (Z)-ethyl 2-cyano-3-((4-fluorophenyl)amino) acrylate, crystal structure, Hirshfeld surface analysis and DFT studies

NASA Astrophysics Data System (ADS)

Matos, Catiúcia R. M. O.; Vitorino, Letícia S.; de Oliveira, Pedro H. R.; de Souza, Maria Cecília B. V.; Cunha, Anna C.; Boechat, Fernanda da C. S.; Resende, Jackson A. L. C.; Carneiro, José Walkimar de M.; Ronconi, Célia M.

2016-09-01

A mixture of the E and Z isomers of ethyl 2-cyano-3-((4-fluorophenyl)amino) acrylate was synthesized and characterized by elemental analysis, attenuated total reflectance-Fourier transform infrared spectroscopy, 1H and 13C nuclear magnetic resonance spectroscopy. The structure of the Z isomer was determined by single crystal X-ray diffraction, which revealed a three-dimensional supramolecular network governed by Csbnd H⋯N, Csbnd H⋯O, and Csbnd H⋯F hydrogen bonds and π⋯π stacking interactions. The combination of these interactions plays an important role in stabilizing the self-assembly process and the molecular conformation. Hirshfeld surface analysis indicated the roles of the noncovalent interactions in the crystal packing, which were quantified by fingerprint plots and DFT calculations.

Constrained Metric Learning by Permutation Inducing Isometries.

PubMed

Bosveld, Joel; Mahmood, Arif; Huynh, Du Q; Noakes, Lyle

2016-01-01

The choice of metric critically affects the performance of classification and clustering algorithms. Metric learning algorithms attempt to improve performance, by learning a more appropriate metric. Unfortunately, most of the current algorithms learn a distance function which is not invariant to rigid transformations of images. Therefore, the distances between two images and their rigidly transformed pair may differ, leading to inconsistent classification or clustering results. We propose to constrain the learned metric to be invariant to the geometry preserving transformations of images that induce permutations in the feature space. The constraint that these transformations are isometries of the metric ensures consistent results and improves accuracy. Our second contribution is a dimension reduction technique that is consistent with the isometry constraints. Our third contribution is the formulation of the isometry constrained logistic discriminant metric learning (IC-LDML) algorithm, by incorporating the isometry constraints within the objective function of the LDML algorithm. The proposed algorithm is compared with the existing techniques on the publicly available labeled faces in the wild, viewpoint-invariant pedestrian recognition, and Toy Cars data sets. The IC-LDML algorithm has outperformed existing techniques for the tasks of face recognition, person identification, and object classification by a significant margin.

An Automated Energy Detection Algorithm Based on Morphological Filter Processing with a Modified Watershed Transform

DTIC Science & Technology

2018-01-01

ARL-TR-8270 ● JAN 2018 US Army Research Laboratory An Automated Energy Detection Algorithm Based on Morphological Filter...Automated Energy Detection Algorithm Based on Morphological Filter Processing with a Modified Watershed Transform by Kwok F Tom Sensors and Electron...1 October 2016–30 September 2017 4. TITLE AND SUBTITLE An Automated Energy Detection Algorithm Based on Morphological Filter Processing with a

A method of optimized neural network by L-M algorithm to transformer winding hot spot temperature forecasting

NASA Astrophysics Data System (ADS)

Wei, B. G.; Wu, X. Y.; Yao, Z. F.; Huang, H.

2017-11-01

Transformers are essential devices of the power system. The accurate computation of the highest temperature (HST) of a transformer’s windings is very significant, as for the HST is a fundamental parameter in controlling the load operation mode and influencing the life time of the insulation. Based on the analysis of the heat transfer processes and the thermal characteristics inside transformers, there is taken into consideration the influence of factors like the sunshine, external wind speed etc. on the oil-immersed transformers. Experimental data and the neural network are used for modeling and protesting of the HST, and furthermore, investigations are conducted on the optimization of the structure and algorithms of neutral network are conducted. Comparison is made between the measured values and calculated values by using the recommended algorithm of IEC60076 and by using the neural network algorithm proposed by the authors; comparison that shows that the value computed with the neural network algorithm approximates better the measured value than the value computed with the algorithm proposed by IEC60076.

Novel approach for image skeleton and distance transformation parallel algorithms

NASA Astrophysics Data System (ADS)

Qing, Kent P.; Means, Robert W.

1994-05-01

Image Understanding is more important in medical imaging than ever, particularly where real-time automatic inspection, screening and classification systems are installed. Skeleton and distance transformations are among the common operations that extract useful information from binary images and aid in Image Understanding. The distance transformation describes the objects in an image by labeling every pixel in each object with the distance to its nearest boundary. The skeleton algorithm starts from the distance transformation and finds the set of pixels that have a locally maximum label. The distance algorithm has to scan the entire image several times depending on the object width. For each pixel, the algorithm must access the neighboring pixels and find the maximum distance from the nearest boundary. It is a computational and memory access intensive procedure. In this paper, we propose a novel parallel approach to the distance transform and skeleton algorithms using the latest VLSI high- speed convolutional chips such as HNC's ViP. The algorithm speed is dependent on the object's width and takes (k + [(k-1)/3]) * 7 milliseconds for a 512 X 512 image with k being the maximum distance of the largest object. All objects in the image will be skeletonized at the same time in parallel.

Molecular Quantum Mechanics: Analytic Gradients and Beyond - Program and Abstracts

DTIC Science & Technology

2007-06-03

Kutzelnigg (Bochum, Germany) Chair: Pekka Pyykko (Helsinki, Finland) Which Masses are Vibrating or Rotating in a Molecule? 15:40-16:15 O30...Krylov (Los Angeles, CA, U.S.A.) Multiconfigurational Quantum Chemistry for Actinide Containing Systems: From Isolated Molecules to Condensed...the genetic algorithm will be critically assessed. For B4n, the double rings are notably stable. The DFT calculations provide strong indications of

Spurious One-Month and One-Year Periods in Visual Observations of Variable Stars

NASA Astrophysics Data System (ADS)

Percy, J. R.

2015-12-01

Visual observations of variable stars, when time-series analyzed with some algorithms such as DC-DFT in vstar, show spurious periods at or close to one synodic month (29.5306 days), and also at about a year, with an amplitude of typically a few hundredths of a magnitude. The one-year periods have been attributed to the Ceraski effect, which was believed to be a physiological effect of the visual observing process. This paper reports on time-series analysis, using DC-DFT in vstar, of visual observations (and in some cases, V observations) of a large number of stars in the AAVSO International Database, initially to investigate the one-month periods. The results suggest that both the one-month and one-year periods are actually due to aliasing of the stars' very low-frequency variations, though they do not rule out very low-amplitude signals (typically 0.01 to 0.02 magnitude) which may be due to a different process, such as a physiological one. Most or all of these aliasing effects may be avoided by using a different algorithm, which takes explicit account of the window function of the data, and/or by being fully aware of the possible presence of and aliasing by very low-frequency variations.

Inverse consistent non-rigid image registration based on robust point set matching

PubMed Central

2014-01-01

Background Robust point matching (RPM) has been extensively used in non-rigid registration of images to robustly register two sets of image points. However, except for the location at control points, RPM cannot estimate the consistent correspondence between two images because RPM is a unidirectional image matching approach. Therefore, it is an important issue to make an improvement in image registration based on RPM. Methods In our work, a consistent image registration approach based on the point sets matching is proposed to incorporate the property of inverse consistency and improve registration accuracy. Instead of only estimating the forward transformation between the source point sets and the target point sets in state-of-the-art RPM algorithms, the forward and backward transformations between two point sets are estimated concurrently in our algorithm. The inverse consistency constraints are introduced to the cost function of RPM and the fuzzy correspondences between two point sets are estimated based on both the forward and backward transformations simultaneously. A modified consistent landmark thin-plate spline registration is discussed in detail to find the forward and backward transformations during the optimization of RPM. The similarity of image content is also incorporated into point matching in order to improve image matching. Results Synthetic data sets, medical images are employed to demonstrate and validate the performance of our approach. The inverse consistent errors of our algorithm are smaller than RPM. Especially, the topology of transformations is preserved well for our algorithm for the large deformation between point sets. Moreover, the distance errors of our algorithm are similar to that of RPM, and they maintain a downward trend as whole, which demonstrates the convergence of our algorithm. The registration errors for image registrations are evaluated also. Again, our algorithm achieves the lower registration errors in same iteration number. The determinant of the Jacobian matrix of the deformation field is used to analyse the smoothness of the forward and backward transformations. The forward and backward transformations estimated by our algorithm are smooth for small deformation. For registration of lung slices and individual brain slices, large or small determinant of the Jacobian matrix of the deformation fields are observed. Conclusions Results indicate the improvement of the proposed algorithm in bi-directional image registration and the decrease of the inverse consistent errors of the forward and the reverse transformations between two images. PMID:25559889

An improved KCF tracking algorithm based on multi-feature and multi-scale

NASA Astrophysics Data System (ADS)

Wu, Wei; Wang, Ding; Luo, Xin; Su, Yang; Tian, Weiye

2018-02-01

The purpose of visual tracking is to associate the target object in a continuous video frame. In recent years, the method based on the kernel correlation filter has become the research hotspot. However, the algorithm still has some problems such as video capture equipment fast jitter, tracking scale transformation. In order to improve the ability of scale transformation and feature description, this paper has carried an innovative algorithm based on the multi feature fusion and multi-scale transform. The experimental results show that our method solves the problem that the target model update when is blocked or its scale transforms. The accuracy of the evaluation (OPE) is 77.0%, 75.4% and the success rate is 69.7%, 66.4% on the VOT and OTB datasets. Compared with the optimal one of the existing target-based tracking algorithms, the accuracy of the algorithm is improved by 6.7% and 6.3% respectively. The success rates are improved by 13.7% and 14.2% respectively.

LiveWire interactive boundary extraction algorithm based on Haar wavelet transform and control point set direction search

NASA Astrophysics Data System (ADS)

Cheng, Jun; Zhang, Jun; Tian, Jinwen

2015-12-01

Based on deep analysis of the LiveWire interactive boundary extraction algorithm, a new algorithm focusing on improving the speed of LiveWire algorithm is proposed in this paper. Firstly, the Haar wavelet transform is carried on the input image, and the boundary is extracted on the low resolution image obtained by the wavelet transform of the input image. Secondly, calculating LiveWire shortest path is based on the control point set direction search by utilizing the spatial relationship between the two control points users provide in real time. Thirdly, the search order of the adjacent points of the starting node is set in advance. An ordinary queue instead of a priority queue is taken as the storage pool of the points when optimizing their shortest path value, thus reducing the complexity of the algorithm from O[n2] to O[n]. Finally, A region iterative backward projection method based on neighborhood pixel polling has been used to convert dual-pixel boundary of the reconstructed image to single-pixel boundary after Haar wavelet inverse transform. The algorithm proposed in this paper combines the advantage of the Haar wavelet transform and the advantage of the optimal path searching method based on control point set direction search. The former has fast speed of image decomposition and reconstruction and is more consistent with the texture features of the image and the latter can reduce the time complexity of the original algorithm. So that the algorithm can improve the speed in interactive boundary extraction as well as reflect the boundary information of the image more comprehensively. All methods mentioned above have a big role in improving the execution efficiency and the robustness of the algorithm.

Frequency hopping signal detection based on wavelet decomposition and Hilbert-Huang transform

NASA Astrophysics Data System (ADS)

Zheng, Yang; Chen, Xihao; Zhu, Rui

2017-07-01

Frequency hopping (FH) signal is widely adopted by military communications as a kind of low probability interception signal. Therefore, it is very important to research the FH signal detection algorithm. The existing detection algorithm of FH signals based on the time-frequency analysis cannot satisfy the time and frequency resolution requirement at the same time due to the influence of window function. In order to solve this problem, an algorithm based on wavelet decomposition and Hilbert-Huang transform (HHT) was proposed. The proposed algorithm removes the noise of the received signals by wavelet decomposition and detects the FH signals by Hilbert-Huang transform. Simulation results show the proposed algorithm takes into account both the time resolution and the frequency resolution. Correspondingly, the accuracy of FH signals detection can be improved.

A spectral, quasi-cylindrical and dispersion-free Particle-In-Cell algorithm

DOE PAGES

Lehe, Remi; Kirchen, Manuel; Andriyash, Igor A.; ...

2016-02-17

We propose a spectral Particle-In-Cell (PIC) algorithm that is based on the combination of a Hankel transform and a Fourier transform. For physical problems that have close-to-cylindrical symmetry, this algorithm can be much faster than full 3D PIC algorithms. In addition, unlike standard finite-difference PIC codes, the proposed algorithm is free of spurious numerical dispersion, in vacuum. This algorithm is benchmarked in several situations that are of interest for laser-plasma interactions. These benchmarks show that it avoids a number of numerical artifacts, that would otherwise affect the physics in a standard PIC algorithm - including the zero-order numerical Cherenkov effect.

Parallel transformation of K-SVD solar image denoising algorithm

NASA Astrophysics Data System (ADS)

Liang, Youwen; Tian, Yu; Li, Mei

2017-02-01

The images obtained by observing the sun through a large telescope always suffered with noise due to the low SNR. K-SVD denoising algorithm can effectively remove Gauss white noise. Training dictionaries for sparse representations is a time consuming task, due to the large size of the data involved and to the complexity of the training algorithms. In this paper, an OpenMP parallel programming language is proposed to transform the serial algorithm to the parallel version. Data parallelism model is used to transform the algorithm. Not one atom but multiple atoms updated simultaneously is the biggest change. The denoising effect and acceleration performance are tested after completion of the parallel algorithm. Speedup of the program is 13.563 in condition of using 16 cores. This parallel version can fully utilize the multi-core CPU hardware resources, greatly reduce running time and easily to transplant in multi-core platform.

Non-parametric diffeomorphic image registration with the demons algorithm.

PubMed

Vercauteren, Tom; Pennec, Xavier; Perchant, Aymeric; Ayache, Nicholas

2007-01-01

We propose a non-parametric diffeomorphic image registration algorithm based on Thirion's demons algorithm. The demons algorithm can be seen as an optimization procedure on the entire space of displacement fields. The main idea of our algorithm is to adapt this procedure to a space of diffeomorphic transformations. In contrast to many diffeomorphic registration algorithms, our solution is computationally efficient since in practice it only replaces an addition of free form deformations by a few compositions. Our experiments show that in addition to being diffeomorphic, our algorithm provides results that are similar to the ones from the demons algorithm but with transformations that are much smoother and closer to the true ones in terms of Jacobians.

General optical discrete z transform: design and application.

PubMed

Ngo, Nam Quoc

2016-12-20

This paper presents a generalization of the discrete z transform algorithm. It is shown that the GOD-ZT algorithm is a generalization of several important conventional discrete transforms. Based on the GOD-ZT algorithm, a tunable general optical discrete z transform (GOD-ZT) processor is synthesized using the silica-based finite impulse response transversal filter. To demonstrate the effectiveness of the method, the design and simulation of a tunable optical discrete Fourier transform (ODFT) processor as a special case of the synthesized GOD-ZT processor is presented. It is also shown that the ODFT processor can function as a real-time optical spectrum analyzer. The tunable ODFT has an important potential application as a tunable optical demultiplexer at the receiver end of an optical orthogonal frequency-division multiplexing transmission system.

Application of multivariate Gaussian detection theory to known non-Gaussian probability density functions

NASA Astrophysics Data System (ADS)

Schwartz, Craig R.; Thelen, Brian J.; Kenton, Arthur C.

1995-06-01

A statistical parametric multispectral sensor performance model was developed by ERIM to support mine field detection studies, multispectral sensor design/performance trade-off studies, and target detection algorithm development. The model assumes target detection algorithms and their performance models which are based on data assumed to obey multivariate Gaussian probability distribution functions (PDFs). The applicability of these algorithms and performance models can be generalized to data having non-Gaussian PDFs through the use of transforms which convert non-Gaussian data to Gaussian (or near-Gaussian) data. An example of one such transform is the Box-Cox power law transform. In practice, such a transform can be applied to non-Gaussian data prior to the introduction of a detection algorithm that is formally based on the assumption of multivariate Gaussian data. This paper presents an extension of these techniques to the case where the joint multivariate probability density function of the non-Gaussian input data is known, and where the joint estimate of the multivariate Gaussian statistics, under the Box-Cox transform, is desired. The jointly estimated multivariate Gaussian statistics can then be used to predict the performance of a target detection algorithm which has an associated Gaussian performance model.

Study on Underwater Image Denoising Algorithm Based on Wavelet Transform

NASA Astrophysics Data System (ADS)

Jian, Sun; Wen, Wang

2017-02-01

This paper analyzes the application of MATLAB in underwater image processing, the transmission characteristics of the underwater laser light signal and the kinds of underwater noise has been described, the common noise suppression algorithm: Wiener filter, median filter, average filter algorithm is brought out. Then the advantages and disadvantages of each algorithm in image sharpness and edge protection areas have been compared. A hybrid filter algorithm based on wavelet transform has been proposed which can be used for Color Image Denoising. At last the PSNR and NMSE of each algorithm has been given out, which compares the ability to de-noising

A discrete Fourier transform for virtual memory machines

NASA Technical Reports Server (NTRS)

Galant, David C.

1992-01-01

An algebraic theory of the Discrete Fourier Transform is developed in great detail. Examination of the details of the theory leads to a computationally efficient fast Fourier transform for the use on computers with virtual memory. Such an algorithm is of great use on modern desktop machines. A FORTRAN coded version of the algorithm is given for the case when the sequence of numbers to be transformed is a power of two.

Comparison of algorithms for computing the two-dimensional discrete Hartley transform

NASA Technical Reports Server (NTRS)

Reichenbach, Stephen E.; Burton, John C.; Miller, Keith W.

1989-01-01

Three methods have been described for computing the two-dimensional discrete Hartley transform. Two of these employ a separable transform, the third method, the vector-radix algorithm, does not require separability. In-place computation of the vector-radix method is described. Operation counts and execution times indicate that the vector-radix method is fastest.

Nonlinear impairment compensation for DFT-S OFDM signal transmission with directly modulated laser and direct detection

NASA Astrophysics Data System (ADS)

Gou, Pengqi; Wang, Kaihui; Qin, Chaoyi; Yu, Jianjun

2017-03-01

We experimentally demonstrate a 16-ary quadrature amplitude modulation (16QAM) DFT-spread optical orthogonal frequency division multiplexing (OFDM) transmission system utilizing a cost-effective directly modulated laser (DML) and direct detection. For 20-Gbaud 16QAM-OFDM signal, with the aid of nonlinear equalization (NLE) algorithm, we respectively provide 6.2-dB and 5.2-dB receiver sensitivity improvement under the hard-decision forward-error-correction (HD-FEC) threshold of 3.8×10-3 for the back-to-back (BTB) case and after transmission over 10-km standard single mode fiber (SSMF) case, related to only adopt post-equalization scheme. To our knowledge, this is the first time to use dynamic nonlinear equalizer (NLE) based on the summation of the square of the difference between samples in one IM/DD OFDM system with DML to mitigate nonlinear distortion.

Short-range density functional correlation within the restricted active space CI method

NASA Astrophysics Data System (ADS)

Casanova, David

2018-03-01

In the present work, I introduce a hybrid wave function-density functional theory electronic structure method based on the range separation of the electron-electron Coulomb operator in order to recover dynamic electron correlations missed in the restricted active space configuration interaction (RASCI) methodology. The working equations and the computational algorithm for the implementation of the new approach, i.e., RAS-srDFT, are presented, and the method is tested in the calculation of excitation energies of organic molecules. The good performance of the RASCI wave function in combination with different short-range exchange-correlation functionals in the computation of relative energies represents a quantitative improvement with respect to the RASCI results and paves the path for the development of RAS-srDFT as a promising scheme in the computation of the ground and excited states where nondynamic and dynamic electron correlations are important.

Metastable structure of Li13Si4

NASA Astrophysics Data System (ADS)

Gruber, Thomas; Bahmann, Silvia; Kortus, Jens

2016-04-01

The Li13Si4 phase is one out of several crystalline lithium silicide phases, which is a potential electrode material for lithium ion batteries and contains a high theoretical specific capacity. By means of ab initio methods like density functional theory (DFT) many properties such as heat capacity or heat of formation can be calculated. These properties are based on the calculation of phonon frequencies, which contain information about the thermodynamical stability. The current unit cell of "Li13Si4" given in the ICSD database is unstable with respect to DFT calculations. We propose a modified unit cell that is stable in the calculations. The evolutionary algorithm EVO found a structure very similar to the ICSD one with both of them containing metastable lithium positions. Molecular dynamic simulations show a phase transition between both structures where these metastable lithium atoms move. This phase transition is achieved by a very fast one-dimensional lithium diffusion and stabilizes this phase.

A novel image enhancement algorithm based on stationary wavelet transform for infrared thermography to the de-bonding defect in solid rocket motors

NASA Astrophysics Data System (ADS)

Liu, Tao; Zhang, Wei; Yan, Shaoze

2015-10-01

In this paper, a multi-scale image enhancement algorithm based on low-passing filtering and nonlinear transformation is proposed for infrared testing image of the de-bonding defect in solid propellant rocket motors. Infrared testing images with high-level noise and low contrast are foundations for identifying defects and calculating the defects size. In order to improve quality of the infrared image, according to distribution properties of the detection image, within framework of stationary wavelet transform, the approximation coefficients at suitable decomposition level is processed by index low-passing filtering by using Fourier transform, after that, the nonlinear transformation is applied to further process the figure to improve the picture contrast. To verify validity of the algorithm, the image enhancement algorithm is applied to infrared testing pictures of two specimens with de-bonding defect. Therein, one specimen is made of a type of high-strength steel, and the other is a type of carbon fiber composite. As the result shown, in the images processed by the image enhancement algorithm presented in the paper, most of noises are eliminated, and contrast between defect areas and normal area is improved greatly; in addition, by using the binary picture of the processed figure, the continuous defect edges can be extracted, all of which show the validity of the algorithm. The paper provides a well-performing image enhancement algorithm for the infrared thermography.

Autofocus algorithm using one-dimensional Fourier transform and Pearson correlation

NASA Astrophysics Data System (ADS)

Bueno Mario, A.; Alvarez-Borrego, Josue; Acho, L.

2004-10-01

A new autofocus algorithm based on one-dimensional Fourier transform and Pearson correlation for Z automatized microscope is proposed. Our goal is to determine in fast response time and accuracy, the best focused plane through an algorithm. We capture in bright and dark field several images set at different Z distances from biological organism sample. The algorithm uses the one-dimensional Fourier transform to obtain the image frequency content of a vectors pattern previously defined comparing the Pearson correlation of these frequency vectors versus the reference image frequency vector, the most out of focus image, we find the best focusing. Experimental results showed the algorithm has fast response time and accuracy in getting the best focus plane from captured images. In conclusions, the algorithm can be implemented in real time systems due fast response time, accuracy and robustness. The algorithm can be used to get focused images in bright and dark field and it can be extended to include fusion techniques to construct multifocus final images beyond of this paper.

Water Oxidation Catalysis for NiOOH by a Metropolis Monte Carlo Algorithm.

PubMed

Hareli, Chen; Caspary Toroker, Maytal

2018-05-08

Understanding catalytic mechanisms is important for discovering better catalysts, particularly for water splitting reactions that are of great interest to the renewable energy field. One of the best performing catalysts for water oxidation is nickel oxyhydroxide (NiOOH). However, only one mechanism has been adopted so far for modeling catalysis of the active plane: β-NiOOH(01̅5). In order to understand how a second reaction mechanism affects catalysis, we perform Density Functional Theory + U (DFT+U) calculations of a second mechanism for water oxidation reaction of NiOOH. Then, we use a Metropolis Monte Carlo algorithm to calculate how many catalytic cycles are completed when two reaction mechanisms are competing. We find that within the Metropolis algorithm, the second mechanism has a higher overpotential and is therefore not active even for large applied biases.

Algorithmic transformation of multi-loop master integrals to a canonical basis with CANONICA

NASA Astrophysics Data System (ADS)

Meyer, Christoph

2018-01-01

The integration of differential equations of Feynman integrals can be greatly facilitated by using a canonical basis. This paper presents the Mathematica package CANONICA, which implements a recently developed algorithm to automatize the transformation to a canonical basis. This represents the first publicly available implementation suitable for differential equations depending on multiple scales. In addition to the presentation of the package, this paper extends the description of some aspects of the algorithm, including a proof of the uniqueness of canonical forms up to constant transformations.

Experimental image alignment system

NASA Technical Reports Server (NTRS)

Moyer, A. L.; Kowel, S. T.; Kornreich, P. G.

1980-01-01

A microcomputer-based instrument for image alignment with respect to a reference image is described which uses the DEFT sensor (Direct Electronic Fourier Transform) for image sensing and preprocessing. The instrument alignment algorithm which uses the two-dimensional Fourier transform as input is also described. It generates signals used to steer the stage carrying the test image into the correct orientation. This algorithm has computational advantages over algorithms which use image intensity data as input and is suitable for a microcomputer-based instrument since the two-dimensional Fourier transform is provided by the DEFT sensor.

Integer cosine transform for image compression

NASA Technical Reports Server (NTRS)

Cheung, K.-M.; Pollara, F.; Shahshahani, M.

1991-01-01

This article describes a recently introduced transform algorithm called the integer cosine transform (ICT), which is used in transform-based data compression schemes. The ICT algorithm requires only integer operations on small integers and at the same time gives a rate-distortion performance comparable to that offered by the floating-point discrete cosine transform (DCT). The article addresses the issue of implementation complexity, which is of prime concern for source coding applications of interest in deep-space communications. Complexity reduction in the transform stage of the compression scheme is particularly relevant, since this stage accounts for most (typically over 80 percent) of the computational load.

Nonrigid synthetic aperture radar and optical image coregistration by combining local rigid transformations using a Kohonen network.

PubMed

Salehpour, Mehdi; Behrad, Alireza

2017-10-01

This study proposes a new algorithm for nonrigid coregistration of synthetic aperture radar (SAR) and optical images. The proposed algorithm employs point features extracted by the binary robust invariant scalable keypoints algorithm and a new method called weighted bidirectional matching for initial correspondence. To refine false matches, we assume that the transformation between SAR and optical images is locally rigid. This property is used to refine false matches by assigning scores to matched pairs and clustering local rigid transformations using a two-layer Kohonen network. Finally, the thin plate spline algorithm and mutual information are used for nonrigid coregistration of SAR and optical images.

Enhanced image fusion using directional contrast rules in fuzzy transform domain.

PubMed

Nandal, Amita; Rosales, Hamurabi Gamboa

2016-01-01

In this paper a novel image fusion algorithm based on directional contrast in fuzzy transform (FTR) domain is proposed. Input images to be fused are first divided into several non-overlapping blocks. The components of these sub-blocks are fused using directional contrast based fuzzy fusion rule in FTR domain. The fused sub-blocks are then transformed into original size blocks using inverse-FTR. Further, these inverse transformed blocks are fused according to select maximum based fusion rule for reconstructing the final fused image. The proposed fusion algorithm is both visually and quantitatively compared with other standard and recent fusion algorithms. Experimental results demonstrate that the proposed method generates better results than the other methods.

Enhanced Particle Swarm Optimization Algorithm: Efficient Training of ReaxFF Reactive Force Fields.

PubMed

Furman, David; Carmeli, Benny; Zeiri, Yehuda; Kosloff, Ronnie

2018-06-12

Particle swarm optimization (PSO) is a powerful metaheuristic population-based global optimization algorithm. However, when it is applied to nonseparable objective functions, its performance on multimodal landscapes is significantly degraded. Here we show that a significant improvement in the search quality and efficiency on multimodal functions can be achieved by enhancing the basic rotation-invariant PSO algorithm with isotropic Gaussian mutation operators. The new algorithm demonstrates superior performance across several nonlinear, multimodal benchmark functions compared with the rotation-invariant PSO algorithm and the well-established simulated annealing and sequential one-parameter parabolic interpolation methods. A search for the optimal set of parameters for the dispersion interaction model in the ReaxFF- lg reactive force field was carried out with respect to accurate DFT-TS calculations. The resulting optimized force field accurately describes the equations of state of several high-energy molecular crystals where such interactions are of crucial importance. The improved algorithm also presents better performance compared to a genetic algorithm optimization method in the optimization of the parameters of a ReaxFF- lg correction model. The computational framework is implemented in a stand-alone C++ code that allows the straightforward development of ReaxFF reactive force fields.

Custom instruction set NIOS-based OFDM processor for FPGAs

NASA Astrophysics Data System (ADS)

Meyer-Bäse, Uwe; Sunkara, Divya; Castillo, Encarnacion; Garcia, Antonio

2006-05-01

Orthogonal Frequency division multiplexing (OFDM) spread spectrum technique, sometimes also called multi-carrier or discrete multi-tone modulation, are used in bandwidth-efficient communication systems in the presence of channel distortion. The benefits of OFDM are high spectral efficiency, resiliency to RF interference, and lower multi-path distortion. OFDM is the basis for the European digital audio broadcasting (DAB) standard, the global asymmetric digital subscriber line (ADSL) standard, in the IEEE 802.11 5.8 GHz band standard, and ongoing development in wireless local area networks. The modulator and demodulator in an OFDM system can be implemented by use of a parallel bank of filters based on the discrete Fourier transform (DFT), in case the number of subchannels is large (e.g. K > 25), the OFDM system are efficiently implemented by use of the fast Fourier transform (FFT) to compute the DFT. We have developed a custom FPGA-based Altera NIOS system to increase the performance, programmability, and low power in mobil wireless systems. The overall gain observed for a 1024-point FFT ranges depending on the multiplier used by the NIOS processor between a factor of 3 and 16. A careful optimization described in the appendix yield a performance gain of up to 77% when compared with our preliminary results.

Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application

NASA Astrophysics Data System (ADS)

Schmitz, Matthias; Tavan, Paul

2004-12-01

Hybrid molecular dynamics (MD) simulations, which combine density functional theory (DFT) descriptions of a molecule with a molecular mechanics (MM) modeling of its solvent environment, have opened the way towards accurate computations of solvation effects in the vibrational spectra of molecules. Recently, Wheeler et al. [ChemPhysChem 4, 382 (2002)] have suggested to compute these spectra from DFT/MM-MD trajectories by diagonalizing the covariance matrix of atomic fluctuations. This so-called principal mode analysis (PMA) allegedly can replace the well-established approaches, which are based on Fourier transform methods or on conventional normal mode analyses. By scrutinizing and revising the PMA approach we identify five conditions, which must be guaranteed if PMA is supposed to render exact vibrational frequencies. Besides specific choices of (a) coordinates and (b) coordinate systems, these conditions cover (c) a harmonic intramolecular potential, (d) a complete thermal equilibrium within the molecule, and (e) a molecular Hamiltonian independent of time. However, the PMA conditions [(c)-(d)] and [(c)-(e)] are generally violated in gas phase DFT-MD and liquid phase DFT/MM-MD trajectories, respectively. Based on a series of simple analytical model calculations and on the analysis of MD trajectories calculated for the formaldehyde molecule in the gas phase (DFT) and in liquid water (DFT/MM) we show that in both phases the violation of condition (d) can cause huge errors in PMA frequency computations, whereas the inevitable violations of conditions (c) and (e), the latter being generic to the liquid phase, imply systematic and sizable underestimates of the vibrational frequencies by PMA. We demonstrate that the huge errors, which are caused by an incomplete thermal equilibrium violating (d), can be avoided if one introduces mode-specific temperatures Tj and calculates the frequencies from a "generalized virial" (GV) expression instead from PMA. Concerning ways to additionally remove the remaining errors, which GV still shares with PMA, we refer to Paper II of this work [M. Schmitz and P. Tavan, J. Chem. Phys. 121, 12247 (2004)].

Laboratory Spectroscopy of Fluorinated Molecules for Atmospheric Physics

NASA Astrophysics Data System (ADS)

Godin, Paul Joseph

Temperature-dependent absorption cross-sections are presented for five fluorinated molecules considered to be greenhouse gases due to being radiatively active in the mid-infrared. The molecules studied are perfluorotributylamine (PFTBA), 2,2,3,3,3- pentafluoropropanol (PFPO), 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP), perfluorodecalin (PFDC), and 2H,3H-perfluoropentane (HFC-43-10mee). HFIP is a fluorinated liquid commonly used as a specialty solvent for some polar polymers and in organic synthesis. PFTBA, PFPO, and HFC-43-10mee are commonly used in electronic and industrial applications. PFDC is capable of dissolving large quantities of gases, making it useful for a variety of medical applications. Experimental absorption cross-sections were derived from Fourier transform infrared spectra recorded from 530 to 3400 cm ?1 with a resolution of 0.1 cm ?1 over a temperature range of 298 to 360 K. These results were compared to theoretical density functional theory (DFT) calculations and previously published experimental measurements made at room temperature. Theoretical DFT calculations were performed using the B3LYP method and a minimum basis set of 6-311+G(d,p). The calculations have determined the optimized geometrical configuration, infrared intensities, and wavenumbers of the harmonic frequencies for different ground-state configurations due to the presence of internal rotors. As the population of each configuration changes with temperature, changes in the experimental spectra were used to make accurate band assignments. From these band assignments, the DFT spectra were calibrated to match the experimental spectra, increasing the accuracy of the DFT prediction outside of the experimental range. Using the adjusted DFT-calculated spectra, the wavenumber range was extended beyond the experimental range to calculate radiative efficiencies and global warming potentials. When using only the experimental range, the new values agreed with previously published values. However, when the range was extended using the DFT spectra, the radiative efficiency and global warming potential were increased, suggesting that the current values are underestimating the climate impacts of these species. Additionally, work done on building a multipass White cell is presented. This new system can be used in the future to resolve weak lines to extract line parameters needed for atmospheric trace gas retrievals.

A blind transform based approach for the detection of isolated astrophysical pulses

NASA Astrophysics Data System (ADS)

Alkhweldi, Marwan; Schmid, Natalia A.; Prestage, Richard M.

2017-06-01

This paper presents a blind algorithm for the automatic detection of isolated astrophysical pulses. The detection algorithm is applied to spectrograms (also known as "filter bank data" or "the (t,f) plane"). The detection algorithm comprises a sequence of three steps: (1) a Radon transform is applied to the spectrogram, (2) a Fourier transform is applied to each projection parametrized by an angle, and the total power in each projection is calculated, and (3) the total power of all projections above 90° is compared to the total power of all projections below 90° and a decision in favor of an astrophysical pulse present or absent is made. Once a pulse is detected, its Dispersion Measure (DM) is estimated by fitting an analytically developed expression for a transformed spectrogram containing a pulse, with varying value of DM, to the actual data. The performance of the proposed algorithm is numerically analyzed.

General entanglement-assisted transformation for bipartite pure quantum states

NASA Astrophysics Data System (ADS)

Song, Wei; Huang, Yan; Nai-LeLiu; Chen, Zeng-Bing

2007-01-01

We introduce the general catalysts for pure entanglement transformations under local operations and classical communications in such a way that we disregard the profit and loss of entanglement of the catalysts per se. As such, the possibilities of pure entanglement transformations are greatly expanded. We also design an efficient algorithm to detect whether a k × k general catalyst exists for a given entanglement transformation. This algorithm can also be exploited to witness the existence of standard catalysts.

Spectral analysis using CCDs

NASA Technical Reports Server (NTRS)

Hewes, C. R.; Brodersen, R. W.; De Wit, M.; Buss, D. D.

1976-01-01

Charge-coupled devices (CCDs) are ideally suited for performing sampled-data transversal filtering operations in the analog domain. Two algorithms have been identified for performing spectral analysis in which the bulk of the computation can be performed in a CCD transversal filter; the chirp z-transform and the prime transform. CCD implementation of both these transform algorithms is presented together with performance data and applications.

Communication: Biological applications of coupled-cluster frozen-density embedding

NASA Astrophysics Data System (ADS)

Heuser, Johannes; Höfener, Sebastian

2018-04-01

We report the implementation of the Laplace-transform scaled opposite-spin (LT-SOS) resolution-of-the-identity second-order approximate coupled-cluster singles and doubles (RICC2) combined with frozen-density embedding for excitation energies and molecular properties. In the present work, we furthermore employ the Hartree-Fock density for the interaction energy leading to a simplified Lagrangian which is linear in the Lagrangian multipliers. This approximation has the key advantage of a decoupling of the coupled-cluster amplitude and multipliers, leading also to a significant reduction in computation time. Using the new simplified Lagrangian in combination with efficient wavefunction models such as RICC2 or LT-SOS-RICC2 and density-functional theory (DFT) for the environment molecules (CC2-in-DFT) enables the efficient study of biological applications such as the rhodopsin and visual cone pigments using ab initio methods as routine applications.

Correlation between heavy-hole and light-hole Mahan Excitons in a two-dimensional electron gas

NASA Astrophysics Data System (ADS)

Paul, J.; Dey, P.; Stevens, C. E.; Tokumoto, T.; Reno, J. L.; Hilton, D. J.; Karaiskaj, D.; D. J. Hilton Collaboration; J. L. Reno Collaboration

2015-03-01

We present the coherent two-dimensional Fourier transform (2DFT) spectra of Mahan Excitons associated with the heavy-hole and light-hole resonances observed in a modulation doped GaAs/AlGaAs single quantum well. These resonances are observed to be strongly coupled through many-body interactions. The 2DFT spectra were measured using co-linear, cross-linear, and co-circular polarizations and reveal striking differences. This work was performed, in part, at the Center for Integrated Nanotechnologies, a U.S. Department of Energy, Office of Basic Energy Sciences user facility. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. NSF, Division of Materials Research under Grant Number: DMR-1409473.

15-Hydroxygermacranolides as Sources of Structural Diversity: Synthesis of Sesquiterpene Lactones by Cyclization and Rearrangement Reactions. Experimental and DFT Study.

PubMed

Álvarez-Calero, José María; Ruiz, Enrique; López-Pérez, José Luis; Jaraíz, Martín; Rubio, José E; Jorge, Zacarías D; Suárez, Margarita; Massanet, Guillermo M

2018-05-18

A study on the electrophile-induced rearrangement of two 15-hydroxygermacranolides, salonitenolide and artemisiifolin, was carried out. These compounds underwent electrophilic intramolecular cyclizations or acid-mediated rearrangements to give sesquiterpene lactones with different skeletons such as eudesmanolides, guaianolides, amorphanolides, or other germacranolides. The cyclization that gives guaianolides can be considered a biomimetic route to this type of sesquiterpene lactones. The use of acetone as a solvent changes the reactivity of the two starting germacranolides to the acid catalysts, with a 4,15-diol acetonide being the main product obtained. The δ-amorphenolide obtained by intramolecular cyclization of this acetonide is a valuable intermediate for accessing the antimalarials artemisinin and its derivatives. Mechanistic proposals for the transformations are raised, and to provide support them, quantum chemical calculations [DFT B3LYP/6-31+G(d,p) level] were undertaken.

A new mathematical modeling approach for the energy of threonine molecule

NASA Astrophysics Data System (ADS)

Sahiner, Ahmet; Kapusuz, Gulden; Yilmaz, Nurullah

2017-07-01

In this paper, we propose an improved new methodology in energy conformation problems for finding optimum energy values. First, we construct the Bezier surfaces near local minimizers based on the data obtained from Density Functional Theory (DFT) calculations. Second, we blend the constructed surfaces in order to obtain a single smooth model. Finally, we apply the global optimization algorithm to find two torsion angles those make the energy of the molecule minimum.

Mathematics of Computed Tomography

NASA Astrophysics Data System (ADS)

Hawkins, William Grant

A review of the applications of the Radon transform is presented, with emphasis on emission computed tomography and transmission computed tomography. The theory of the 2D and 3D Radon transforms, and the effects of attenuation for emission computed tomography are presented. The algebraic iterative methods, their importance and limitations are reviewed. Analytic solutions of the 2D problem the convolution and frequency filtering methods based on linear shift invariant theory, and the solution of the circular harmonic decomposition by integral transform theory--are reviewed. The relation between the invisible kernels, the inverse circular harmonic transform, and the consistency conditions are demonstrated. The discussion and review are extended to the 3D problem-convolution, frequency filtering, spherical harmonic transform solutions, and consistency conditions. The Cormack algorithm based on reconstruction with Zernike polynomials is reviewed. An analogous algorithm and set of reconstruction polynomials is developed for the spherical harmonic transform. The relations between the consistency conditions, boundary conditions and orthogonal basis functions for the 2D projection harmonics are delineated and extended to the 3D case. The equivalence of the inverse circular harmonic transform, the inverse Radon transform, and the inverse Cormack transform is presented. The use of the number of nodes of a projection harmonic as a filter is discussed. Numerical methods for the efficient implementation of angular harmonic algorithms based on orthogonal functions and stable recursion are presented. The derivation of a lower bound for the signal-to-noise ratio of the Cormack algorithm is derived.

Fast acquisition of multidimensional NMR spectra of solids and mesophases using alternative sampling methods.

PubMed

Lesot, Philippe; Kazimierczuk, Krzysztof; Trébosc, Julien; Amoureux, Jean-Paul; Lafon, Olivier

2015-11-01

Unique information about the atom-level structure and dynamics of solids and mesophases can be obtained by the use of multidimensional nuclear magnetic resonance (NMR) experiments. Nevertheless, the acquisition of these experiments often requires long acquisition times. We review here alternative sampling methods, which have been proposed to circumvent this issue in the case of solids and mesophases. Compared to the spectra of solutions, those of solids and mesophases present some specificities because they usually display lower signal-to-noise ratios, non-Lorentzian line shapes, lower spectral resolutions and wider spectral widths. We highlight herein the advantages and limitations of these alternative sampling methods. A first route to accelerate the acquisition time of multidimensional NMR spectra consists in the use of sparse sampling schemes, such as truncated, radial or random sampling ones. These sparsely sampled datasets are generally processed by reconstruction methods differing from the Discrete Fourier Transform (DFT). A host of non-DFT methods have been applied for solids and mesophases, including the G-matrix Fourier transform, the linear least-square procedures, the covariance transform, the maximum entropy and the compressed sensing. A second class of alternative sampling consists in departing from the Jeener paradigm for multidimensional NMR experiments. These non-Jeener methods include Hadamard spectroscopy as well as spatial or orientational encoding of the evolution frequencies. The increasing number of high field NMR magnets and the development of techniques to enhance NMR sensitivity will contribute to widen the use of these alternative sampling methods for the study of solids and mesophases in the coming years. Copyright © 2015 John Wiley & Sons, Ltd.

Automatic blocking of nested loops

NASA Technical Reports Server (NTRS)

Schreiber, Robert; Dongarra, Jack J.

1990-01-01

Blocked algorithms have much better properties of data locality and therefore can be much more efficient than ordinary algorithms when a memory hierarchy is involved. On the other hand, they are very difficult to write and to tune for particular machines. The reorganization is considered of nested loops through the use of known program transformations in order to create blocked algorithms automatically. The program transformations used are strip mining, loop interchange, and a variant of loop skewing in which invertible linear transformations (with integer coordinates) of the loop indices are allowed. Some problems are solved concerning the optimal application of these transformations. It is shown, in a very general setting, how to choose a nearly optimal set of transformed indices. It is then shown, in one particular but rather frequently occurring situation, how to choose an optimal set of block sizes.

Quasiparticle Level Alignment for Photocatalytic Interfaces.

PubMed

Migani, Annapaoala; Mowbray, Duncan J; Zhao, Jin; Petek, Hrvoje; Rubio, Angel

2014-05-13

Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT)-based methods have proven unable to provide a quantitative description of this level alignment. This requires a proper treatment of the anisotropic screening, necessitating the use of quasiparticle (QP) techniques. However, the computational complexity of QP algorithms has meant a quantitative description of interfacial levels has remained elusive. We provide a systematic study of a prototypical interface, bare and methanol-covered rutile TiO2(110) surfaces, to determine the type of many-body theory required to obtain an accurate description of the level alignment. This is accomplished via a direct comparison with metastable impact electron spectroscopy (MIES), ultraviolet photoelectron spectroscopy (UPS), and two-photon photoemission (2PP) spectroscopy. We consider GGA DFT, hybrid DFT, and G0W0, scQPGW1, scQPGW0, and scQPGW QP calculations. Our results demonstrate that G0W0, or our recently introduced scQPGW1 approach, are required to obtain the correct alignment of both the highest occupied and lowest unoccupied interfacial molecular levels (HOMO/LUMO). These calculations set a new standard in the interpretation of electronic structure probe experiments of complex organic molecule/semiconductor interfaces.

A VLSI architecture for simplified arithmetic Fourier transform algorithm

NASA Technical Reports Server (NTRS)

Reed, Irving S.; Shih, Ming-Tang; Truong, T. K.; Hendon, E.; Tufts, D. W.

1992-01-01

The arithmetic Fourier transform (AFT) is a number-theoretic approach to Fourier analysis which has been shown to perform competitively with the classical FFT in terms of accuracy, complexity, and speed. Theorems developed in a previous paper for the AFT algorithm are used here to derive the original AFT algorithm which Bruns found in 1903. This is shown to yield an algorithm of less complexity and of improved performance over certain recent AFT algorithms. A VLSI architecture is suggested for this simplified AFT algorithm. This architecture uses a butterfly structure which reduces the number of additions by 25 percent of that used in the direct method.

A difference tracking algorithm based on discrete sine transform

NASA Astrophysics Data System (ADS)

Liu, HaoPeng; Yao, Yong; Lei, HeBing; Wu, HaoKun

2018-04-01

Target tracking is an important field of computer vision. The template matching tracking algorithm based on squared difference matching (SSD) and standard correlation coefficient (NCC) matching is very sensitive to the gray change of image. When the brightness or gray change, the tracking algorithm will be affected by high-frequency information. Tracking accuracy is reduced, resulting in loss of tracking target. In this paper, a differential tracking algorithm based on discrete sine transform is proposed to reduce the influence of image gray or brightness change. The algorithm that combines the discrete sine transform and the difference algorithm maps the target image into a image digital sequence. The Kalman filter predicts the target position. Using the Hamming distance determines the degree of similarity between the target and the template. The window closest to the template is determined the target to be tracked. The target to be tracked updates the template. Based on the above achieve target tracking. The algorithm is tested in this paper. Compared with SSD and NCC template matching algorithms, the algorithm tracks target stably when image gray or brightness change. And the tracking speed can meet the read-time requirement.

Research on numerical algorithms for large space structures

NASA Technical Reports Server (NTRS)

Denman, E. D.

1981-01-01

Numerical algorithms for analysis and design of large space structures are investigated. The sign algorithm and its application to decoupling of differential equations are presented. The generalized sign algorithm is given and its application to several problems discussed. The Laplace transforms of matrix functions and the diagonalization procedure for a finite element equation are discussed. The diagonalization of matrix polynomials is considered. The quadrature method and Laplace transforms is discussed and the identification of linear systems by the quadrature method investigated.

Network compensation for missing sensors

NASA Technical Reports Server (NTRS)

Ahumada, Albert J., Jr.; Mulligan, Jeffrey B.

1991-01-01

A network learning translation invariance algorithm to compute interpolation functions is presented. This algorithm with one fixed receptive field can construct a linear transformation compensating for gain changes, sensor position jitter, and sensor loss when there are enough remaining sensors to adequately sample the input images. However, when the images are undersampled and complete compensation is not possible, the algorithm need to be modified. For moderate sensor losses, the algorithm works if the transformation weight adjustment is restricted to the weights to output units affected by the loss.

The GSAM software: A global search algorithm of minima exploration for the investigation of low lying isomers of clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marchal, Rémi; Carbonnière, Philippe; Pouchan, Claude

2015-01-22

The study of atomic clusters has become an increasingly active area of research in the recent years because of the fundamental interest in studying a completely new area that can bridge the gap between atomic and solid state physics. Due to their specific properties, such compounds are of great interest in the field of nanotechnology [1,2]. Here, we would present our GSAM algorithm based on a DFT exploration of the PES to find the low lying isomers of such compounds. This algorithm includes the generation of an intial set of structure from which the most relevant are selected. Moreover, anmore » optimization process, called raking optimization, able to discard step by step all the non physically reasonnable configurations have been implemented to reduce the computational cost of this algorithm. Structural properties of Ga{sub n}Asm clusters will be presented as an illustration of the method.« less

"Ersatz" and "hybrid" NMR spectral estimates using the filter diagonalization method.

PubMed

Ridge, Clark D; Shaka, A J

2009-03-12

The filter diagonalization method (FDM) is an efficient and elegant way to make a spectral estimate purely in terms of Lorentzian peaks. As NMR spectral peaks of liquids conform quite well to this model, the FDM spectral estimate can be accurate with far fewer time domain points than conventional discrete Fourier transform (DFT) processing. However, noise is not efficiently characterized by a finite number of Lorentzian peaks, or by any other analytical form, for that matter. As a result, noise can affect the FDM spectrum in different ways than it does the DFT spectrum, and the effect depends on the dimensionality of the spectrum. Regularization to suppress (or control) the influence of noise to give an "ersatz", or EFDM, spectrum is shown to sometimes miss weak features, prompting a more conservative implementation of filter diagonalization. The spectra obtained, called "hybrid" or HFDM spectra, are acquired by using regularized FDM to obtain an "infinite time" spectral estimate and then adding to it the difference between the DFT of the data and the finite time FDM estimate, over the same time interval. HFDM has a number of advantages compared to the EFDM spectra, where all features must be Lorentzian. They also show better resolution than DFT spectra. The HFDM spectrum is a reliable and robust way to try to extract more information from noisy, truncated data records and is less sensitive to the choice of regularization parameter. In multidimensional NMR of liquids, HFDM is a conservative way to handle the problems of noise, truncation, and spectral peaks that depart significantly from the model of a multidimensional Lorentzian peak.

Conformational analysis and global warming potentials of 1,1,1,3,3,3-hexafluoro-2-propanol from absorption spectroscopy

NASA Astrophysics Data System (ADS)

Godin, Paul J.; Le Bris, Karine; Strong, Kimberly

2017-12-01

Absorption cross-sections of 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) were derived from Fourier transform infrared spectra recorded from 530 to 3400 cm-1 with a resolution of 0.1 cm-1 over a temperature range of 300-362 K. These results were compared to previously published experimental measurements made at room temperature and to a theoretical spectrum from density functional theory (DFT) calculations. Good agreement is found between the experimentally derived results, DFT calculations, and previously published data. The only temperature dependence observed was in the amplitude of some of the absorption peaks due to the changing ratio of the stable conformations of HFIP. This temperature dependence does not result in a significant trend in integrated band strength as a function of temperature. The average value for integrated band strength is found to be (2.649 ± 0.065)x10-16 cm molecule-1 for HFIP over the spectral range of 595 to 3010 cm-1. Radiative efficiency (RE) and the global warming potential (GWP) for HFIP were also derived. A RE of 0.293 ± 0.059 Wm-2ppbv-1 is derived, which leads to a GWP100 of 188 in the range of 530 to 3000 cm-1. The DFT calculation is linearly adjusted to match the experimental spectrum. Using this adjusted DFT spectrum to expand the range below 530 to 0 cm-1 , increases the RE to 0.317 ± 0.063 Wm-2ppbv-1 and the GWP100 to 203.

Tomography and the Herglotz-Wiechert inverse formulation

NASA Astrophysics Data System (ADS)

Nowack, Robert L.

1990-04-01

In this paper, linearized tomography and the Herglotz-Wiechert inverse formulation are compared. Tomographic inversions for 2-D or 3-D velocity structure use line integrals along rays and can be written in terms of Radon transforms. For radially concentric structures, Radon transforms are shown to reduce to Abel transforms. Therefore, for straight ray paths, the Abel transform of travel-time is a tomographic algorithm specialized to a one-dimensional radially concentric medium. The Herglotz-Wiechert formulation uses seismic travel-time data to invert for one-dimensional earth structure and is derived using exact ray trajectories by applying an Abel transform. This is of historical interest since it would imply that a specialized tomographic-like algorithm has been used in seismology since the early part of the century (see Herglotz, 1907; Wiechert, 1910). Numerical examples are performed comparing the Herglotz-Wiechert algorithm and linearized tomography along straight rays. Since the Herglotz-Wiechert algorithm is applicable under specific conditions, (the absence of low velocity zones) to non-straight ray paths, the association with tomography may prove to be useful in assessing the uniqueness of tomographic results generalized to curved ray geometries.

Table-driven image transformation engine algorithm

NASA Astrophysics Data System (ADS)

Shichman, Marc

1993-04-01

A high speed image transformation engine (ITE) was designed and a prototype built for use in a generic electronic light table and image perspective transformation application code. The ITE takes any linear transformation, breaks the transformation into two passes and resamples the image appropriately for each pass. The system performance is achieved by driving the engine with a set of look up tables computed at start up time for the calculation of pixel output contributions. Anti-aliasing is done automatically in the image resampling process. Operations such as multiplications and trigonometric functions are minimized. This algorithm can be used for texture mapping, image perspective transformation, electronic light table, and virtual reality.

Computer program for fast Karhunen Loeve transform algorithm

NASA Technical Reports Server (NTRS)

Jain, A. K.

1976-01-01

The fast KL transform algorithm was applied for data compression of a set of four ERTS multispectral images and its performance was compared with other techniques previously studied on the same image data. The performance criteria used here are mean square error and signal to noise ratio. The results obtained show a superior performance of the fast KL transform coding algorithm on the data set used with respect to the above stated perfomance criteria. A summary of the results is given in Chapter I and details of comparisons and discussion on conclusions are given in Chapter IV.

Novel image encryption algorithm based on multiple-parameter discrete fractional random transform

NASA Astrophysics Data System (ADS)

Zhou, Nanrun; Dong, Taiji; Wu, Jianhua

2010-08-01

A new method of digital image encryption is presented by utilizing a new multiple-parameter discrete fractional random transform. Image encryption and decryption are performed based on the index additivity and multiple parameters of the multiple-parameter fractional random transform. The plaintext and ciphertext are respectively in the spatial domain and in the fractional domain determined by the encryption keys. The proposed algorithm can resist statistic analyses effectively. The computer simulation results show that the proposed encryption algorithm is sensitive to the multiple keys, and that it has considerable robustness, noise immunity and security.

Error compensation of IQ modulator using two-dimensional DFT

NASA Astrophysics Data System (ADS)

Ohshima, Takashi; Maesaka, Hirokazu; Matsubara, Shinichi; Otake, Yuji

2016-06-01

It is important to precisely set and keep the phase and amplitude of an rf signal in the accelerating cavity of modern accelerators, such as an X-ray Free Electron Laser (XFEL) linac. In these accelerators an acceleration rf signal is generated or detected by an In-phase and Quadrature (IQ) modulator, or a demodulator. If there are any deviations of the phase and the amplitude from the ideal values, crosstalk between the phase and the amplitude of the output signal of the IQ modulator or the demodulator arises. This causes instability of the feedback controls that simultaneously stabilize both the rf phase and the amplitude. To compensate for such deviations, we developed a novel compensation method using a two-dimensional Discrete Fourier Transform (DFT). Because the observed deviations of the phase and amplitude of an IQ modulator involve sinusoidal and polynomial behaviors on the phase angle and the amplitude of the rf vector, respectively, the DFT calculation with these basis functions makes a good approximation with a small number of compensation coefficients. Also, we can suppress high-frequency noise components arising when we measure the deviation data. These characteristics have advantages compared to a Look Up Table (LUT) compensation method. The LUT method usually demands many compensation elements, such as about 300, that are not easy to treat. We applied the DFT compensation method to the output rf signal of a C-band IQ modulator at SACLA, which is an XFEL facility in Japan. The amplitude deviation of the IQ modulator after the DFT compensation was reduced from 15.0% at the peak to less than 0.2% at the peak for an amplitude control range of from 0.1 V to 0.9 V (1.0 V full scale) and for a phase control range from 0 degree to 360 degrees. The number of compensation coefficients is 60, which is smaller than that of the LUT method, and is easy to treat and maintain.

Computationally efficient algorithm for high sampling-frequency operation of active noise control

NASA Astrophysics Data System (ADS)

Rout, Nirmal Kumar; Das, Debi Prasad; Panda, Ganapati

2015-05-01

In high sampling-frequency operation of active noise control (ANC) system the length of the secondary path estimate and the ANC filter are very long. This increases the computational complexity of the conventional filtered-x least mean square (FXLMS) algorithm. To reduce the computational complexity of long order ANC system using FXLMS algorithm, frequency domain block ANC algorithms have been proposed in past. These full block frequency domain ANC algorithms are associated with some disadvantages such as large block delay, quantization error due to computation of large size transforms and implementation difficulties in existing low-end DSP hardware. To overcome these shortcomings, the partitioned block ANC algorithm is newly proposed where the long length filters in ANC are divided into a number of equal partitions and suitably assembled to perform the FXLMS algorithm in the frequency domain. The complexity of this proposed frequency domain partitioned block FXLMS (FPBFXLMS) algorithm is quite reduced compared to the conventional FXLMS algorithm. It is further reduced by merging one fast Fourier transform (FFT)-inverse fast Fourier transform (IFFT) combination to derive the reduced structure FPBFXLMS (RFPBFXLMS) algorithm. Computational complexity analysis for different orders of filter and partition size are presented. Systematic computer simulations are carried out for both the proposed partitioned block ANC algorithms to show its accuracy compared to the time domain FXLMS algorithm.

A theoretical investigation on bio-transformation of third generation anti-cancer drug Heptaplatin and its interaction with DNA purine bases

NASA Astrophysics Data System (ADS)

Reddy B., Venkata P.; Mukherjee, Subhajit; Mitra, Ishani; Moi, Sankar Ch.

2017-12-01

Heptaplatin is an approved platinum based cytostatic drug for the treatment of gastric cancers. The hydrolytic bio-transformation of Heptaplatin and the platination processes of guanine (G) and adenine (A) with resulting mono and di-aquated species of Heptaplatin have been investigated using density functional theory (DFT) combined with the conductor like dielectric continuum model (CPCM) approach, to spotlight the drug activation energy profiles and their binding mechanisms. The stationary points on the potential energy surfaces were fully optimized and characterized. The mono-functional binding of Heptaplatin, guanine as target over adenine due to electronic factors and more favorable hydrogen-bonds pattern.

A new method for shape and texture classification of orthopedic wear nanoparticles.

PubMed

Zhang, Dongning; Page, Janet R; Kavanaugh, Aaron E; Billi, Fabrizio

2012-09-27

Detailed morphologic analysis of particles produced during wear of orthopedic implants is important in determining a correlation among material, wear, and biological effects. However, the use of simple shape descriptors is insufficient to categorize the data and to compare the nature of wear particles generated by different implants. An approach based on Discrete Fourier Transform (DFT) is presented for describing particle shape and surface texture. Four metal-on-metal bearing couples were tested in an orbital wear simulator under standard and adverse (steep-angled cups) wear simulator conditions. Digitized Scanning Electron Microscope (SEM) images of the wear particles were imported into MATLAB to carry out Fourier descriptor calculations via a specifically developed algorithm. The descriptors were then used for studying particle characteristics (shape and texture) as well as for cluster classification. Analysis of the particles demonstrated the validity of the proposed model by showing that steep-angle Co-Cr wear particles were more asymmetric, compressed, extended, triangular, square, and roughened at 3 Mc than after 0.25 Mc. In contrast, particles from standard angle samples were only more compressed and extended after 3 Mc compared to 0.25 Mc. Cluster analysis revealed that the 0.25 Mc steep-angle particle distribution was a subset of the 3 Mc distribution.

DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine

NASA Astrophysics Data System (ADS)

Premkumar, S.; Jawahar, A.; Mathavan, T.; Kumara Dhas, M.; Sathe, V. G.; Milton Franklin Benial, A.

2014-08-01

The molecular structure of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) was optimized by the DFT/B3LYP method with 6-311G (d,p), 6-311++G (d,p) and cc-pVTZ basis sets using the Gaussian 09 program. The most stable optimized structure of the molecule was predicted by the DFT/B3LYP method with cc-pVTZ basis set. The vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals and thermodynamical parameters were calculated. These calculations were done at the ground state energy level of BABP without applying any constraint on the potential energy surface. The vibrational spectra were experimentally recorded using Fourier Transform-Infrared (FT-IR) and micro-Raman spectrometer. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The complete theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of Potential Energy Distribution (PED) calculation using the VEDA 4.0 program. The vibrational modes assignments were performed by using the animation option of GaussView 05 graphical interface for Gaussian program. The Mulliken atomic charge distribution was calculated for BABP molecule. The molecular reactivity and stability of BABP were also studied by frontier molecular orbitals (FMOs) analysis.

Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory

NASA Astrophysics Data System (ADS)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-11-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of Lornoxicam were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p) and 6-31++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the Vibrational modes calculated using Vibrational Energy Distribution Analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and Lornoxicam is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis and the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like Entropy, Enthalpy, Specific heat capacity and zero vibrational energy have been calculated. Besides, molecular electrostatic potential (MEP) was investigated using theoretical calculations.

Symmetry and structure of carbon-nitrogen complexes in gallium arsenide from infrared spectroscopy and first-principles calculations

NASA Astrophysics Data System (ADS)

Künneth, Christopher; Kölbl, Simon; Wagner, Hans Edwin; Häublein, Volker; Kersch, Alfred; Alt, Hans Christian

2018-04-01

Molecular-like carbon-nitrogen complexes in GaAs are investigated both experimentally and theoretically. Two characteristic high-frequency stretching modes at 1973 and 2060 cm-1, detected by Fourier transform infrared absorption (FTIR) spectroscopy, appear in carbon- and nitrogen-implanted and annealed layers. From isotopic substitution, it is deduced that the chemical composition of the underlying complexes is CN2 and C2N, respectively. Piezospectroscopic FTIR measurements reveal that both centers have tetragonal symmetry. For density functional theory (DFT) calculations, linear entities are substituted for the As anion, with the axis oriented along the 〈1 0 0 〉 direction, in accordance with the experimentally ascertained symmetry. The DFT calculations support the stability of linear N-C-N and C-C-N complexes in the GaAs host crystal in the charge states ranging from + 3 to -3. The valence bonds of the complexes are analyzed using molecular-like orbitals from DFT. It turns out that internal bonds and bonds to the lattice are essentially independent of the charge state. The calculated vibrational mode frequencies are close to the experimental values and reproduce precisely the isotopic mass splitting from FTIR experiments. Finally, the formation energies show that under thermodynamic equilibrium CN2 is more stable than C2N.

Photodissolution of ferrihydrite in the presence of oxalic acid: an in situ ATR-FTIR/DFT study.

PubMed

Bhandari, Narayan; Hausner, Douglas B; Kubicki, James D; Strongin, Daniel R

2010-11-02

The photodissolution of the iron oxyhydroxide, ferrihydrite, in the presence of oxalic acid was investigated with vibrational spectroscopy, density functional theory (DFT) calculations, and batch geochemical techniques that determined the composition of the solution phase during the dissolution process. Specifically, in situ attenuated total reflection Fourier transform infrared spectroscopy (ATR- FTIR) was used to determine the structure of the adsorbed layer during the dissolution process at a solution pH of 4.5. DFT based computations were used to interpret the vibrational data associated with the surface monolayer in order to help determine the structure of the adsorbed complexes. Results showed that at pH 4.5, oxalate adsorbed on ferrihydrite adopted a mononuclear bidentate (MNBD) binding geometry. Photodissolution at pH 4.5 exhibited an induction period where the rate of Fe(II) release was limited by a low concentration of adsorbed oxalate due to the site-blocking of carbonate that was intrinsic to the surface of the ferrihydrite starting material. Oxalate displaced this initial carbonate over time, and the dissolution rate showed a corresponding increase. Irradiation of oxalate/ferrihydrite at pH 4.5 also ultimately led to the appearance of carbonate reaction product (distinct from carbonate intrinsic to the starting material) on the surface.

Linoleic acid and its potassium and sodium salts: A combined experimental and theoretical study

NASA Astrophysics Data System (ADS)

Gocen, Tuğba; Haman Bayarı, Sevgi; Haluk Guven, Mehmet

2017-12-01

Linoleic acid (cis, cis-9,12-octodecadienoic acid) is the main polyunsaturated -omega 6- essential fatty acid. The conformational behaviour of linoleic acid (LA) in the gas phase was investigated by means of density functional theory (DFT). The structures of conformers of LA were fully optimized by using the B3LYP/6-311++G(d,p) method. The theory showed that the tttttts‧CssCs‧tt conformation of LA (conformer I) is the more stable than the other conformations. Fourier Transform Infrared (FTIR) and micro-Raman spectra of pure LA in liquid form were recorded in the region 4000-450 and 3500-100 cm-1, respectively. The DFT calculations on the molecular structure and vibrational spectra of the dimer form of most stable conformer of LA were also performed using the same method. The assignment of the vibrational modes was made based on calculated potential energy distributions (PEDs). The simulated spectra of dimer form of LA are in reasonably good agreement with the experimental spectra. The sodium and potassium salts of LA were synthesized and characterized by FTIR and Raman spectroscopy, X-ray diffraction and DFT calculations. Several molecular and electronic properties of LA and its salts such as HOMO-LUMO energies, chemical hardness and electronegativity were also calculated and interpreted.

Performance Analysis of OFDM in Frequency Selective, Slowly Fading Nakagami Channels

DTIC Science & Technology

2001-12-01

starting with some background, then moving into how to generate an OFDM signal, and finally discussing the implementation of OFDM using one specific...application, the IEEE 802.11a standard. The application of some more general communications concepts such as the discrete Fourier transform (DFT...provide orthogonal cover to the sub-carriers, some may argue that the FFT’s complexity makes up for the loss of equalization complexity, however, as Ch

Optimal Data Transmission on MIMO OFDM Channels

DTIC Science & Technology

2008-12-01

Channel State Information dB decibel DFT Discrete Fourier Transform DWTS Digital Wideband Transmission System ETSI European Telecommunications...me facultaram durante a minha infância e juventude , que em conjunto com seu permanente apoio e amor me permitiram sonhar e voar tão alto. Agradeço...transmitter, it is far simpler to build such a system using an IDFT chip, generate the overall OFDM signal in baseband and digital format, and finally

A complex guided spectral transform Lanczos method for studying quantum resonance states

DOE PAGES

Yu, Hua-Gen

2014-12-28

A complex guided spectral transform Lanczos (cGSTL) algorithm is proposed to compute both bound and resonance states including energies, widths and wavefunctions. The algorithm comprises of two layers of complex-symmetric Lanczos iterations. A short inner layer iteration produces a set of complex formally orthogonal Lanczos (cFOL) polynomials. They are used to span the guided spectral transform function determined by a retarded Green operator. An outer layer iteration is then carried out with the transform function to compute the eigen-pairs of the system. The guided spectral transform function is designed to have the same wavefunctions as the eigenstates of the originalmore » Hamiltonian in the spectral range of interest. Therefore the energies and/or widths of bound or resonance states can be easily computed with their wavefunctions or by using a root-searching method from the guided spectral transform surface. The new cGSTL algorithm is applied to bound and resonance states of HO₂, and compared to previous calculations.« less

Tartarus: A relativistic Green's function quantum average atom code

DOE PAGES

Gill, Nathanael Matthew; Starrett, Charles Edward

2017-06-28

A relativistic Green’s Function quantum average atom model is implemented in the Tartarus code for the calculation of equation of state data in dense plasmas. We first present the relativistic extension of the quantum Green’s Function average atom model described by Starrett [1]. The Green’s Function approach addresses the numerical challenges arising from resonances in the continuum density of states without the need for resonance tracking algorithms or adaptive meshes, though there are still numerical challenges inherent to this algorithm. We discuss how these challenges are addressed in the Tartarus algorithm. The outputs of the calculation are shown in comparisonmore » to PIMC/DFT-MD simulations of the Principal Shock Hugoniot in Silicon. Finally, we also present the calculation of the Hugoniot for Silver coming from both the relativistic and nonrelativistic modes of the Tartarus code.« less

Tartarus: A relativistic Green's function quantum average atom code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gill, Nathanael Matthew; Starrett, Charles Edward

A relativistic Green’s Function quantum average atom model is implemented in the Tartarus code for the calculation of equation of state data in dense plasmas. We first present the relativistic extension of the quantum Green’s Function average atom model described by Starrett [1]. The Green’s Function approach addresses the numerical challenges arising from resonances in the continuum density of states without the need for resonance tracking algorithms or adaptive meshes, though there are still numerical challenges inherent to this algorithm. We discuss how these challenges are addressed in the Tartarus algorithm. The outputs of the calculation are shown in comparisonmore » to PIMC/DFT-MD simulations of the Principal Shock Hugoniot in Silicon. Finally, we also present the calculation of the Hugoniot for Silver coming from both the relativistic and nonrelativistic modes of the Tartarus code.« less

Parallel Monte Carlo Search for Hough Transform

NASA Astrophysics Data System (ADS)

Lopes, Raul H. C.; Franqueira, Virginia N. L.; Reid, Ivan D.; Hobson, Peter R.

2017-10-01

We investigate the problem of line detection in digital image processing and in special how state of the art algorithms behave in the presence of noise and whether CPU efficiency can be improved by the combination of a Monte Carlo Tree Search, hierarchical space decomposition, and parallel computing. The starting point of the investigation is the method introduced in 1962 by Paul Hough for detecting lines in binary images. Extended in the 1970s to the detection of space forms, what came to be known as Hough Transform (HT) has been proposed, for example, in the context of track fitting in the LHC ATLAS and CMS projects. The Hough Transform transfers the problem of line detection, for example, into one of optimization of the peak in a vote counting process for cells which contain the possible points of candidate lines. The detection algorithm can be computationally expensive both in the demands made upon the processor and on memory. Additionally, it can have a reduced effectiveness in detection in the presence of noise. Our first contribution consists in an evaluation of the use of a variation of the Radon Transform as a form of improving theeffectiveness of line detection in the presence of noise. Then, parallel algorithms for variations of the Hough Transform and the Radon Transform for line detection are introduced. An algorithm for Parallel Monte Carlo Search applied to line detection is also introduced. Their algorithmic complexities are discussed. Finally, implementations on multi-GPU and multicore architectures are discussed.

Quantum algorithms on Walsh transform and Hamming distance for Boolean functions

NASA Astrophysics Data System (ADS)

Xie, Zhengwei; Qiu, Daowen; Cai, Guangya

2018-06-01

Walsh spectrum or Walsh transform is an alternative description of Boolean functions. In this paper, we explore quantum algorithms to approximate the absolute value of Walsh transform W_f at a single point z0 (i.e., |W_f(z0)|) for n-variable Boolean functions with probability at least 8/π 2 using the number of O(1/|W_f(z_{0)|ɛ }) queries, promised that the accuracy is ɛ , while the best known classical algorithm requires O(2n) queries. The Hamming distance between Boolean functions is used to study the linearity testing and other important problems. We take advantage of Walsh transform to calculate the Hamming distance between two n-variable Boolean functions f and g using O(1) queries in some cases. Then, we exploit another quantum algorithm which converts computing Hamming distance between two Boolean functions to quantum amplitude estimation (i.e., approximate counting). If Ham(f,g)=t≠0, we can approximately compute Ham( f, g) with probability at least 2/3 by combining our algorithm and {Approx-Count(f,ɛ ) algorithm} using the expected number of Θ( √{N/(\\lfloor ɛ t\\rfloor +1)}+√{t(N-t)}/\\lfloor ɛ t\\rfloor +1) queries, promised that the accuracy is ɛ . Moreover, our algorithm is optimal, while the exact query complexity for the above problem is Θ(N) and the query complexity with the accuracy ɛ is O(1/ɛ 2N/(t+1)) in classical algorithm, where N=2n. Finally, we present three exact quantum query algorithms for two promise problems on Hamming distance using O(1) queries, while any classical deterministic algorithm solving the problem uses Ω(2n) queries.

Performance optimization of Qbox and WEST on Intel Knights Landing

NASA Astrophysics Data System (ADS)

Zheng, Huihuo; Knight, Christopher; Galli, Giulia; Govoni, Marco; Gygi, Francois

We present the optimization of electronic structure codes Qbox and WEST targeting the Intel®Xeon Phi™processor, codenamed Knights Landing (KNL). Qbox is an ab-initio molecular dynamics code based on plane wave density functional theory (DFT) and WEST is a post-DFT code for excited state calculations within many-body perturbation theory. Both Qbox and WEST employ highly scalable algorithms which enable accurate large-scale electronic structure calculations on leadership class supercomputer platforms beyond 100,000 cores, such as Mira and Theta at the Argonne Leadership Computing Facility. In this work, features of the KNL architecture (e.g. hierarchical memory) are explored to achieve higher performance in key algorithms of the Qbox and WEST codes and to develop a road-map for further development targeting next-generation computing architectures. In particular, the optimizations of the Qbox and WEST codes on the KNL platform will target efficient large-scale electronic structure calculations of nanostructured materials exhibiting complex structures and prediction of their electronic and thermal properties for use in solar and thermal energy conversion device. This work was supported by MICCoM, as part of Comp. Mats. Sci. Program funded by the U.S. DOE, Office of Sci., BES, MSE Division. This research used resources of the ALCF, which is a DOE Office of Sci. User Facility under Contract DE-AC02-06CH11357.

FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures)

NASA Astrophysics Data System (ADS)

Sas, E. B.; Kose, E.; Kurt, M.; Karabacak, M.

2015-02-01

In this study, the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of 5-bromo-2-ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000-400 cm-1 and 3500-10 cm-1, respectively. The 1H, 13C and DEPT nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The UV-Vis absorption spectrum of 5Br2EPBA is saved in the range of 200-400 nm in ethanol and water. The following theoretical calculations for monomeric and dimeric structures are supported by experimental results. The molecular geometry and vibrational frequencies in the ground state are calculated by using DFT methods with 6-31G(d,p) and 6-311G(d,p) basis sets. There are four conformers for the present molecule. The computational results diagnose the most stable conformer of 5Br2EPBA as Trans-Cis (TC) form. The complete assignments are performed on the basis of the total energy distribution (TED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method in parallel quantum solutions (PQS) program. The 1H and 13C NMR chemical shifts of 5Br2EPBA molecule are calculated by using the Gauge Invariant Atomic Orbital (GIAO) method in DMSO and gas phase for monomer and dimer structures of the most stable conformer. Moreover, electronic properties, such as the HOMO and LUMO energies (by TD-DFT and CIS methods) and molecular electrostatic potential surface (MEPs) are investigated. Stability of the molecule arising from hyper-conjugative interactions, charge delocalization is analyzed using natural bond orbital (NBO) analysis. Nonlinear optical (NLO) properties and thermodynamic features are presented. All calculated results are compared with the experimental data of the title molecule. The correlation of theoretical and experimental results provides a detailed description of the structural and physicochemical properties of the title molecule.

FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures).

PubMed

Sas, E B; Kose, E; Kurt, M; Karabacak, M

2015-02-25

In this study, the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of 5-bromo-2-ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. The (1)H, (13)C and DEPT nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The UV-Vis absorption spectrum of 5Br2EPBA is saved in the range of 200-400 nm in ethanol and water. The following theoretical calculations for monomeric and dimeric structures are supported by experimental results. The molecular geometry and vibrational frequencies in the ground state are calculated by using DFT methods with 6-31G(d,p) and 6-311G(d,p) basis sets. There are four conformers for the present molecule. The computational results diagnose the most stable conformer of 5Br2EPBA as Trans-Cis (TC) form. The complete assignments are performed on the basis of the total energy distribution (TED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method in parallel quantum solutions (PQS) program. The (1)H and (13)C NMR chemical shifts of 5Br2EPBA molecule are calculated by using the Gauge Invariant Atomic Orbital (GIAO) method in DMSO and gas phase for monomer and dimer structures of the most stable conformer. Moreover, electronic properties, such as the HOMO and LUMO energies (by TD-DFT and CIS methods) and molecular electrostatic potential surface (MEPs) are investigated. Stability of the molecule arising from hyper-conjugative interactions, charge delocalization is analyzed using natural bond orbital (NBO) analysis. Nonlinear optical (NLO) properties and thermodynamic features are presented. All calculated results are compared with the experimental data of the title molecule. The correlation of theoretical and experimental results provides a detailed description of the structural and physicochemical properties of the title molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

Digital SAR processing using a fast polynomial transform

NASA Technical Reports Server (NTRS)

Butman, S.; Lipes, R.; Rubin, A.; Truong, T. K.

1981-01-01

A new digital processing algorithm based on the fast polynomial transform is developed for producing images from Synthetic Aperture Radar data. This algorithm enables the computation of the two dimensional cyclic correlation of the raw echo data with the impulse response of a point target, thereby reducing distortions inherent in one dimensional transforms. This SAR processing technique was evaluated on a general-purpose computer and an actual Seasat SAR image was produced. However, regular production runs will require a dedicated facility. It is expected that such a new SAR processing algorithm could provide the basis for a real-time SAR correlator implementation in the Deep Space Network.

Understanding the Physical Optics Phenomena by Using a Digital Application for Light Propagation

NASA Astrophysics Data System (ADS)

Sierra-Sosa, Daniel-Esteban; Ángel-Toro, Luciano

2011-01-01

Understanding the light propagation on the basis of the Huygens-Fresnel principle stands for a fundamental factor for deeper comprehension of different physical optics related phenomena like diffraction, self-imaging, image formation, Fourier analysis and spatial filtering. This constitutes the physical approach of the Fourier optics whose principles and applications have been developed since the 1950's. Both for analytical and digital applications purposes, light propagation can be formulated in terms of the Fresnel Integral Transform. In this work, a digital optics application based on the implementation of the Discrete Fresnel Transform (DFT), and addressed to serve as a tool for applications in didactics of optics is presented. This tool allows, at a basic and intermediate learning level, exercising with the identification of basic phenomena, and observing changes associated with modifications of physical parameters. This is achieved by using a friendly graphic user interface (GUI). It also assists the user in the development of his capacity for abstracting and predicting the characteristics of more complicated phenomena. At an upper level of learning, the application could be used to favor a deeper comprehension of involved physics and models, and experimenting with new models and configurations. To achieve this, two characteristics of the didactic tool were taken into account when designing it. First, all physical operations, ranging from simple diffraction experiments to digital holography and interferometry, were developed on the basis of the more fundamental concept of light propagation. Second, the algorithm was conceived to be easily upgradable due its modular architecture based in MATLAB® software environment. Typical results are presented and briefly discussed in connection with didactics of optics.

Global optimization of small bimetallic Pd-Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level.

PubMed

Aslan, Mikail; Davis, Jack B A; Johnston, Roy L

2016-03-07

The global optimisation of small bimetallic PdCo binary nanoalloys are systematically investigated using the Birmingham Cluster Genetic Algorithm (BCGA). The effect of size and composition on the structures, stability, magnetic and electronic properties including the binding energies, second finite difference energies and mixing energies of Pd-Co binary nanoalloys are discussed. A detailed analysis of Pd-Co structural motifs and segregation effects is also presented. The maximal mixing energy corresponds to Pd atom compositions for which the number of mixed Pd-Co bonds is maximised. Global minimum clusters are distinguished from transition states by vibrational frequency analysis. HOMO-LUMO gap, electric dipole moment and vibrational frequency analyses are made to enable correlation with future experiments.

Atomistic materials modeling of complex systems: Carbynes, carbon nanotube devices and bulk metallic glasses

NASA Astrophysics Data System (ADS)

Luo, Weiqi

The key to understanding and predicting the behavior of materials is the knowledge of their structures. Many properties of materials samples are not solely determined by their average chemical compositions which one may easily control. Instead, they are profoundly influenced by structural features of different characteristic length scales. Starting in the last century, metallurgical engineering has mostly been microstructure engineering. With the further evolution of materials science, structural features of smaller length scales down to the atomic structure, have become of interest for the purpose of properties engineering and functionalizing materials and are, therefore, subjected to study. As computer modeling is becoming more powerful due to the dramatic increase of computational resources and software over the recent decades, there is an increasing demand for atomistic simulations with the goal of better understanding materials behavior on the atomic scale. Density functional theory (DFT) is a quantum mechanics based approach to calculate electron distribution, total energy and interatomic forces with high accuracy. From these, atomic structures and thermal effects can be predicted. However, DFT is mostly applied to relatively simple systems because it is computationally very demanding. In this thesis, the current limits of DFT applications are explored by studying relatively complex systems, namely, carbynes, carbon nanotube (CNT) devices and bulk metallic glasses (BMGs). Special care is taken to overcome the limitations set by small system sizes and time scales that often prohibit DFT from being applied to realistic systems under realistic external conditions. In the first study, we examine the possible existence of a third solid phase of carbon with linear bonding called carbyne, which has been suggested in the literature and whose formation has been suggested to be detrimental to high-temperature carbon materials. We have suggested potential structures for solid carbynes based on literature data and our calculations and have calculated their free energies by DFT as a function of temperature (0--4000 K) and pressure (0--180 kbar). We propose and verify a simplified approach to calculate the phonon density of states (DOS) to allow a fast calculation of free energies. We found that all carbyne structures have higher free energies than graphite in the whole temperature and pressure range of this investigation, making pure (carbon-only) carbynes at most meta-stable. The inclusion of impurities was studied as well and may be the key for a stable carbyne phase. For CNT devices which have been suggested to eventually replace current Si technology, there is currently no equivalent for the highly used Si process modeling methods ("Technology Computer Aided Design" (TCAD)). We suggest accelerated DFT molecular dynamics (MD) simulations as a method for process modeling and apply it to study the contact formation between CNTs and metal contacts consisting of Ti, Pd, Al, and Au. The temperature accelerated dynamics (TAD) technique was adopted to overcome the time limitations of MD simulations in general, which are especially severe for the computationally demanding DFT MD simulations. We found that CNTs undergo a structural transformation when brought into contact with certain metal electrodes (here, Ti and Al). This resulted in a dramatic decrease in electrical conductance of the device. We also show that the transformation depends on the size of CNTs due to the size-dependent elastic energy and on the electrode materials due to the electronegativity-dependent charge transfer. In the last study, DFT was used in conjunction with classical MD simulations to predict the electron density of a Cu46Zr54 BMG structure modeled by a 1000-atom cell. Whereas DFT is capable to calculate the electron distribution in the cell, it is too slow to simulate melting and structural relaxation, which we handle by classical MD within the Embedded Atom Method. We propose a new model to analyze the open volume distribution based on the electron density and compare it with the traditional hard sphere model. Results from both models agree well, while the former allows a significantly better physical insight into the open volume distribution. As an additional plus, its results can be connected to experimental results by techniques such as Positron Annihilation Spectroscopy (PAS).

Use of density functional theory method to calculate structures of neutral carbon clusters C{sub n} (3 ≤ n ≤ 24) and study their variability of structural forms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yen, T. W.; Lai, S. K., E-mail: sklai@coll.phy.ncu.edu.tw

2015-02-28

In this work, we present modifications to the well-known basin hopping (BH) optimization algorithm [D. J. Wales and J. P. Doye, J. Phys. Chem. A 101, 5111 (1997)] by incorporating in it the unique and specific nature of interactions among valence electrons and ions in carbon atoms through calculating the cluster’s total energy by the density functional tight-binding (DFTB) theory, using it to find the lowest energy structures of carbon clusters and, from these optimized atomic and electronic structures, studying their varied forms of topological transitions, which include a linear chain, a monocyclic to a polycyclic ring, and a fullerene/cage-likemore » geometry. In this modified BH (MBH) algorithm, we define a spatial volume within which the cluster’s lowest energy structure is to be searched, and introduce in addition a cut-and-splice genetic operator to increase the searching performance of the energy minimum than the original BH technique. The present MBH/DFTB algorithm is, therefore, characteristically distinguishable from the original BH technique commonly applied to nonmetallic and metallic clusters, technically more thorough and natural in describing the intricate couplings between valence electrons and ions in a carbon cluster, and thus theoretically sound in putting these two charged components on an equal footing. The proposed modified minimization algorithm should be more appropriate, accurate, and precise in the description of a carbon cluster. We evaluate the present algorithm, its energy-minimum searching in particular, by its optimization robustness. Specifically, we first check the MBH/DFTB technique for two representative carbon clusters of larger size, i.e., C{sub 60} and C{sub 72} against the popular cut-and-splice approach [D. M. Deaven and K. M. Ho, Phys. Rev. Lett. 75, 288 (1995)] that normally is combined with the genetic algorithm method for finding the cluster’s energy minimum, before employing it to investigate carbon clusters in the size range C{sub 3}-C{sub 24} studying their topological transitions. An effort was also made to compare our MBH/DFTB and its re-optimized results carried out by full density functional theory (DFT) calculations with some early DFT-based studies.« less

Adaptive geodesic transform for segmentation of vertebrae on CT images

NASA Astrophysics Data System (ADS)

Gaonkar, Bilwaj; Shu, Liao; Hermosillo, Gerardo; Zhan, Yiqiang

2014-03-01

Vertebral segmentation is a critical first step in any quantitative evaluation of vertebral pathology using CT images. This is especially challenging because bone marrow tissue has the same intensity profile as the muscle surrounding the bone. Thus simple methods such as thresholding or adaptive k-means fail to accurately segment vertebrae. While several other algorithms such as level sets may be used for segmentation any algorithm that is clinically deployable has to work in under a few seconds. To address these dual challenges we present here, a new algorithm based on the geodesic distance transform that is capable of segmenting the spinal vertebrae in under one second. To achieve this we extend the theory of the geodesic distance transforms proposed in1 to incorporate high level anatomical knowledge through adaptive weighting of image gradients. Such knowledge may be provided by the user directly or may be automatically generated by another algorithm. We incorporate information 'learnt' using a previously published machine learning algorithm2 to segment the L1 to L5 vertebrae. While we present a particular application here, the adaptive geodesic transform is a generic concept which can be applied to segmentation of other organs as well.

New algorithm for lossless hyper-spectral image compression with mixing transform to eliminate redundancy

NASA Astrophysics Data System (ADS)

Xie, ChengJun; Xu, Lin

2008-03-01

This paper presents a new algorithm based on mixing transform to eliminate redundancy, SHIRCT and subtraction mixing transform is used to eliminate spectral redundancy, 2D-CDF(2,2)DWT to eliminate spatial redundancy, This transform has priority in hardware realization convenience, since it can be fully implemented by add and shift operation. Its redundancy elimination effect is better than (1D+2D)CDF(2,2)DWT. Here improved SPIHT+CABAC mixing compression coding algorithm is used to implement compression coding. The experiment results show that in lossless image compression applications the effect of this method is a little better than the result acquired using (1D+2D)CDF(2,2)DWT+improved SPIHT+CABAC, still it is much better than the results acquired by JPEG-LS, WinZip, ARJ, DPCM, the research achievements of a research team of Chinese Academy of Sciences, NMST and MST. Using hyper-spectral image Canal of American JPL laboratory as the data set for lossless compression test, on the average the compression ratio of this algorithm exceeds the above algorithms by 42%,37%,35%,30%,16%,13%,11% respectively.

Theoretical calculations of high-pressure phases of NiF2: An ab initio constant-pressure study

NASA Astrophysics Data System (ADS)

Kürkçü, Cihan; Merdan, Ziya; Öztürk, Hülya

2016-12-01

We have studied the structural properties of the antiferromagnetic NiF2 tetragonal structure with P42/ mnm symmetry using density functional theory (DFT) under rapid hydrostatic pressure up to 400 GPa. For the exchange correlation energy we used the local density approximation (LDA) of Ceperley and Alder (CA). Two phase transformations are successfully observed through the simulations. The structures of XF2-type compounds crystallize in rutile-type structure. NiF2 undergoes phase transformations from the tetragonal rutile-type structure with space group P42/ mnm to orthorhombic CaCl2-type structure with space group Pnnm and from this orthorhombic phase to monoclinic structure with space group C2/ m at 152 GPa and 360 GPa, respectively. These phase changes are also studied by total energy and enthalpy calculations. According to these calculations, we perdict these phase transformations at about 1.85 and 30 GPa.

Charge Transfer Effect on Raman and Surface Enhanced Raman Spectroscopy of Furfural Molecules.

PubMed

Wan, Fu; Shi, Haiyang; Chen, Weigen; Gu, Zhaoliang; Du, Lingling; Wang, Pinyi; Wang, Jianxin; Huang, Yingzhou

2017-08-02

The detection of furfural in transformer oil through surface enhanced Raman spectroscopy (SERS) is one of the most promising online monitoring techniques in the process of transformer aging. In this work, the Raman of individual furfural molecules and SERS of furfural-M x (M = Ag, Au, Cu) complexes are investigated through density functional theory (DFT). In the Raman spectrum of individual furfural molecules, the vibration mode of each Raman peak is figured out, and the deviation from experimental data is analyzed by surface charge distribution. In the SERS of furfural-M x complexes, the influence of atom number and species on SERS chemical enhancement factors (EFs) are studied, and are further analyzed by charge transfer effect. Our studies strengthen the understanding of charge transfer effect in the SERS of furfural molecules, which is important in the online monitoring of the transformer aging process through SERS.

Charge Transfer Effect on Raman and Surface Enhanced Raman Spectroscopy of Furfural Molecules

PubMed Central

Wan, Fu; Shi, Haiyang; Chen, Weigen; Gu, Zhaoliang; Du, Lingling; Wang, Pinyi; Wang, Jianxin

2017-01-01

The detection of furfural in transformer oil through surface enhanced Raman spectroscopy (SERS) is one of the most promising online monitoring techniques in the process of transformer aging. In this work, the Raman of individual furfural molecules and SERS of furfural-Mx (M = Ag, Au, Cu) complexes are investigated through density functional theory (DFT). In the Raman spectrum of individual furfural molecules, the vibration mode of each Raman peak is figured out, and the deviation from experimental data is analyzed by surface charge distribution. In the SERS of furfural-Mx complexes, the influence of atom number and species on SERS chemical enhancement factors (EFs) are studied, and are further analyzed by charge transfer effect. Our studies strengthen the understanding of charge transfer effect in the SERS of furfural molecules, which is important in the online monitoring of the transformer aging process through SERS. PMID:28767053

Vibration signal correction of unbalanced rotor due to angular speed fluctuation

NASA Astrophysics Data System (ADS)

Cao, Hongrui; He, Dong; Xi, Songtao; Chen, Xuefeng

2018-07-01

The rotating speed of a rotor is hardly constant in practice due to angular speed fluctuation, which affects the balancing accuracy of the rotor. In this paper, the effect of angular speed fluctuation on vibration responses of the unbalanced rotor is analyzed quantitatively. Then, a vibration signal correction method based on zoom synchrosqueezing transform (ZST) and tacholess order tracking is proposed. The instantaneous angular speed (IAS) of the rotor is extracted by the ZST firstly and then used to calculate the instantaneous phase. The vibration signal is further resampled in angular domain to reduce the effect of angular speed fluctuation. The signal obtained in angular domain is transformed into order domain using discrete Fourier transform (DFT) to estimate the amplitude and phase of the vibration signal. Simulated and experimental results show that the proposed method can successfully correct the amplitude and phase of the vibration signal due to angular speed fluctuation.

Reductive transformation of V(iii) precursors into vanadium(ii) oxide nanowires.

PubMed

Ojelere, Olusola; Graf, David; Ludwig, Tim; Vogt, Nicholas; Klein, Axel; Mathur, Sanjay

2018-05-15

Vanadium(ii) oxide nanostructures are promising materials for supercapacitors and electrocatalysis because of their excellent electrochemical properties and high surface area. In this study, new homoleptic vanadium(iii) complexes with bi-dentate O,N-chelating heteroarylalkenol ligands (DmoxCH[double bond, length as m-dash]COCF3, PyCH[double bond, length as m-dash]COCF3 and PyN[double bond, length as m-dash]COCF3) were synthesized and successfully transformed by reductive conversion into VO nanowires. The chemical identity of V(iii) complexes and their redox behaviour were unambiguously established by single crystal X-ray diffraction studies, cyclic voltammetry, spectrometric studies and DFT calculations. Transformation into the metastable VO phase was verified by powder X-ray diffraction and thermo-gravimetry. Transmission electron microscopy and X-ray photoelectron spectroscopy data confirmed the morphology and chemical composition of VO nanostructures, respectively.

Crack Detection with Lamb Wave Wavenumber Analysis

NASA Technical Reports Server (NTRS)

Tian, Zhenhua; Leckey, Cara; Rogge, Matt; Yu, Lingyu

2013-01-01

In this work, we present our study of Lamb wave crack detection using wavenumber analysis. The aim is to demonstrate the application of wavenumber analysis to 3D Lamb wave data to enable damage detection. The 3D wavefields (including vx, vy and vz components) in time-space domain contain a wealth of information regarding the propagating waves in a damaged plate. For crack detection, three wavenumber analysis techniques are used: (i) two dimensional Fourier transform (2D-FT) which can transform the time-space wavefield into frequency-wavenumber representation while losing the spatial information; (ii) short space 2D-FT which can obtain the frequency-wavenumber spectra at various spatial locations, resulting in a space-frequency-wavenumber representation; (iii) local wavenumber analysis which can provide the distribution of the effective wavenumbers at different locations. All of these concepts are demonstrated through a numerical simulation example of an aluminum plate with a crack. The 3D elastodynamic finite integration technique (EFIT) was used to obtain the 3D wavefields, of which the vz (out-of-plane) wave component is compared with the experimental measurement obtained from a scanning laser Doppler vibrometer (SLDV) for verification purposes. The experimental and simulated results are found to be in close agreement. The application of wavenumber analysis on 3D EFIT simulation data shows the effectiveness of the analysis for crack detection. Keywords: : Lamb wave, crack detection, wavenumber analysis, EFIT modeling

Research on Palmprint Identification Method Based on Quantum Algorithms

PubMed Central

Zhang, Zhanzhan

2014-01-01

Quantum image recognition is a technology by using quantum algorithm to process the image information. It can obtain better effect than classical algorithm. In this paper, four different quantum algorithms are used in the three stages of palmprint recognition. First, quantum adaptive median filtering algorithm is presented in palmprint filtering processing. Quantum filtering algorithm can get a better filtering result than classical algorithm through the comparison. Next, quantum Fourier transform (QFT) is used to extract pattern features by only one operation due to quantum parallelism. The proposed algorithm exhibits an exponential speed-up compared with discrete Fourier transform in the feature extraction. Finally, quantum set operations and Grover algorithm are used in palmprint matching. According to the experimental results, quantum algorithm only needs to apply square of N operations to find out the target palmprint, but the traditional method needs N times of calculation. At the same time, the matching accuracy of quantum algorithm is almost 100%. PMID:25105165

A combined spectroscopic and TDDFT study of natural dyes extracted from fruit peels of Citrus reticulata and Musa acuminata for dye-sensitized solar cells.

PubMed

Prima, Eka Cahya; Hidayat, Novianto Nur; Yuliarto, Brian; Suyatman; Dipojono, Hermawan Kresno

2017-01-15

This study reports the novel spectroscopic investigations and enhanced the electron transfers of Citrus reticulata and Musa acuminata fruit peels as the photosensitizers for the dye-sensitized solar cells. The calculated TD-DFT-UB3LYP/6-31+G(d,p)-IEFPCM(UAKS), experiment spectra of ultra-violet-visible spectroscopy, and Fourier transform infrared spectroscopy studies indicate the main flavonoid (hesperidin and gallocatechin) structures of the dye extracts. The optimized flavonoid structures are calculated using Density functional theory (DFT) at 6-31+G(d,p) level. The rutinosyl group of the hesperidin pigment (Citrus reticulata) will be further investigated compared to the gallocatechin (Musa acuminata) pigment. The acidity of the dye extract is treated by adding 2% acetic acid. The energy levels of the HOMO-LUMO dyes are measured by a combined Tauc plot and cyclic voltammetry contrasted with the DFT data. The electrochemical impedance spectroscopy will be performed to model the dye electron transfer. As for the rutinosyl group presence and the acidic treatment, the acidified Citrus reticulata cell under continuous light exposure of 100mW·cm -2 yields a short-circuit current density (J sc ) of 3.23mA/cm 2 , a photovoltage (V oc ) of 0.48V, and a fill factor of 0.45 corresponding to an energy conversion efficiency (η) of 0.71% because the shifting down HOMO-LUMO edges and the broadening dye's absorbance evaluated by a combined spectroscopic and TD-DFT method. The result also leads to the longest diffusion length of 32.2μm, the fastest electron transit of 0.22ms, and the longest electron lifetime of 4.29ms. Copyright © 2016 Elsevier B.V. All rights reserved.

A combined spectroscopic and TDDFT study of natural dyes extracted from fruit peels of Citrus reticulata and Musa acuminata for dye-sensitized solar cells

NASA Astrophysics Data System (ADS)

Prima, Eka Cahya; Hidayat, Novianto Nur; Yuliarto, Brian; Suyatman; Dipojono, Hermawan Kresno

2017-01-01

This study reports the novel spectroscopic investigations and enhanced the electron transfers of Citrus reticulata and Musa acuminata fruit peels as the photosensitizers for the dye-sensitized solar cells. The calculated TD-DFT-UB3LYP/6-31 + G(d,p)-IEFPCM(UAKS), experiment spectra of ultra-violet-visible spectroscopy, and Fourier transform infrared spectroscopy studies indicate the main flavonoid (hesperidin and gallocatechin) structures of the dye extracts. The optimized flavonoid structures are calculated using Density functional theory (DFT) at 6-31 + G(d,p) level. The rutinosyl group of the hesperidin pigment (Citrus reticulata) will be further investigated compared to the gallocatechin (Musa acuminata) pigment. The acidity of the dye extract is treated by adding 2% acetic acid. The energy levels of the HOMO-LUMO dyes are measured by a combined Tauc plot and cyclic voltammetry contrasted with the DFT data. The electrochemical impedance spectroscopy will be performed to model the dye electron transfer. As for the rutinosyl group presence and the acidic treatment, the acidified Citrus reticulata cell under continuous light exposure of 100 mW·cm- 2 yields a short-circuit current density (Jsc) of 3.23 mA/cm2, a photovoltage (Voc) of 0.48 V, and a fill factor of 0.45 corresponding to an energy conversion efficiency (η) of 0.71% because the shifting down HOMO-LUMO edges and the broadening dye's absorbance evaluated by a combined spectroscopic and TD-DFT method. The result also leads to the longest diffusion length of 32.2 μm, the fastest electron transit of 0.22 ms, and the longest electron lifetime of 4.29 ms.

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Srinivasan, Sriram Goverapet; van Duin, Adri C. T.; Ganesh, P.

2015-01-20

In this article, we report the development of a ReaxFF reactive potential that can accurately describe the chemistry and dynamics of carbon condensed phases. Density functional theory (DFT)-based calculations were performed to obtain the equation of state for graphite and diamond and the formation energies of defects in graphene and amorphous phases from fullerenes. The DFT data were used to reparametrize ReaxFFCHO, resulting in a new potential called ReaxFFC-2013. ReaxFFC-2013 accurately predicts the atomization energy of graphite and closely reproduces the DFT-based energy difference between graphite and diamond, and the barrier for transition from graphite to diamond. ReaxFFC-2013 also accuratelymore » predicts the DFT-based energy barrier for Stone–Wales transformation in a C60(Ih) fullerene through the concerted rotation of a C2 unit. Later, MD simulations of a C180 fullerene using ReaxFFC-2013 suggested that the thermal fragmentation of these giant fullerenes is an exponential function of time. An Arrhenius-type equation was fit to the decay rate, giving an activation energy of 7.66 eV for the loss of carbon atoms from the fullerene. Although the decay of the molecule occurs primarily via the loss of C2 units, we observed that, with an increase in temperature, the probability of loss of larger fragments increases. The ReaxFFC-2013 potential developed in this work, and the results obtained on fullerene fragmentation, provide an important step toward the full computational chemical modeling of coal pyrolysis, soot incandescence, high temperature erosion of graphitic rocket nozzles, and ablation of carbon-based spacecraft materials during atmospheric reentry.« less

Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene

DOE PAGES

Srinivasan, Sriram Goverapet; Adri C. T. van Duin; Ganesh, Panchapakesan

2015-01-06

In this paper, we report the development of a ReaxFF reactive potential that can accurately describe the chemistry and dynamics of carbon condensed phases. Density functional theory (DFT)-based calculations were performed to obtain the equation of state for graphite and diamond and the formation energies of defects in graphene and amorphous phases from fullerenes. The DFT data were used to reparametrize ReaxFF CHO, resulting in a new potential called ReaxFF C-2013. ReaxFF C-2013 accurately predicts the atomization energy of graphite and closely reproduces the DFT-based energy difference between graphite and diamond, and the barrier for transition from graphite to diamond.more » ReaxFF C-2013 also accurately predicts the DFT-based energy barrier for Stone–Wales transformation in a C 60(I h) fullerene through the concerted rotation of a C 2 unit. Later, MD simulations of a C 180 fullerene using ReaxFF C-2013 suggested that the thermal fragmentation of these giant fullerenes is an exponential function of time. An Arrhenius-type equation was fit to the decay rate, giving an activation energy of 7.66 eV for the loss of carbon atoms from the fullerene. Although the decay of the molecule occurs primarily via the loss of C 2 units, we observed that, with an increase in temperature, the probability of loss of larger fragments increases. Finally, the ReaxFF C-2013 potential developed in this work, and the results obtained on fullerene fragmentation, provide an important step toward the full computational chemical modeling of coal pyrolysis, soot incandescence, high temperature erosion of graphitic rocket nozzles, and ablation of carbon-based spacecraft materials during atmospheric reentry.« less

An image hiding method based on cascaded iterative Fourier transform and public-key encryption algorithm

NASA Astrophysics Data System (ADS)

Zhang, B.; Sang, Jun; Alam, Mohammad S.

2013-03-01

An image hiding method based on cascaded iterative Fourier transform and public-key encryption algorithm was proposed. Firstly, the original secret image was encrypted into two phase-only masks M1 and M2 via cascaded iterative Fourier transform (CIFT) algorithm. Then, the public-key encryption algorithm RSA was adopted to encrypt M2 into M2' . Finally, a host image was enlarged by extending one pixel into 2×2 pixels and each element in M1 and M2' was multiplied with a superimposition coefficient and added to or subtracted from two different elements in the 2×2 pixels of the enlarged host image. To recover the secret image from the stego-image, the two masks were extracted from the stego-image without the original host image. By applying public-key encryption algorithm, the key distribution was facilitated, and also compared with the image hiding method based on optical interference, the proposed method may reach higher robustness by employing the characteristics of the CIFT algorithm. Computer simulations show that this method has good robustness against image processing.

Predicting Catalytic Activity of Nanoparticles by a DFT-Aided Machine-Learning Algorithm.

PubMed

Jinnouchi, Ryosuke; Asahi, Ryoji

2017-09-07

Catalytic activities are often dominated by a few specific surface sites, and designing active sites is the key to realize high-performance heterogeneous catalysts. The great triumphs of modern surface science lead to reproduce catalytic reaction rates by modeling the arrangement of surface atoms with well-defined single-crystal surfaces. However, this method has limitations in the case for highly inhomogeneous atomic configurations such as on alloy nanoparticles with atomic-scale defects, where the arrangement cannot be decomposed into single crystals. Here, we propose a universal machine-learning scheme using a local similarity kernel, which allows interrogation of catalytic activities based on local atomic configurations. We then apply it to direct NO decomposition on RhAu alloy nanoparticles. The proposed method can efficiently predict energetics of catalytic reactions on nanoparticles using DFT data on single crystals, and its combination with kinetic analysis can provide detailed information on structures of active sites and size- and composition-dependent catalytic activities.

A Novel Image Compression Algorithm for High Resolution 3D Reconstruction

NASA Astrophysics Data System (ADS)

Siddeq, M. M.; Rodrigues, M. A.

2014-06-01

This research presents a novel algorithm to compress high-resolution images for accurate structured light 3D reconstruction. Structured light images contain a pattern of light and shadows projected on the surface of the object, which are captured by the sensor at very high resolutions. Our algorithm is concerned with compressing such images to a high degree with minimum loss without adversely affecting 3D reconstruction. The Compression Algorithm starts with a single level discrete wavelet transform (DWT) for decomposing an image into four sub-bands. The sub-band LL is transformed by DCT yielding a DC-matrix and an AC-matrix. The Minimize-Matrix-Size Algorithm is used to compress the AC-matrix while a DWT is applied again to the DC-matrix resulting in LL2, HL2, LH2 and HH2 sub-bands. The LL2 sub-band is transformed by DCT, while the Minimize-Matrix-Size Algorithm is applied to the other sub-bands. The proposed algorithm has been tested with images of different sizes within a 3D reconstruction scenario. The algorithm is demonstrated to be more effective than JPEG2000 and JPEG concerning higher compression rates with equivalent perceived quality and the ability to more accurately reconstruct the 3D models.

The New CCSDS Image Compression Recommendation

NASA Technical Reports Server (NTRS)

Yeh, Pen-Shu; Armbruster, Philippe; Kiely, Aaron; Masschelein, Bart; Moury, Gilles; Schaefer, Christoph

2005-01-01

The Consultative Committee for Space Data Systems (CCSDS) data compression working group has recently adopted a recommendation for image data compression, with a final release expected in 2005. The algorithm adopted in the recommendation consists of a two-dimensional discrete wavelet transform of the image, followed by progressive bit-plane coding of the transformed data. The algorithm can provide both lossless and lossy compression, and allows a user to directly control the compressed data volume or the fidelity with which the wavelet-transformed data can be reconstructed. The algorithm is suitable for both frame-based image data and scan-based sensor data, and has applications for near-Earth and deep-space missions. The standard will be accompanied by free software sources on a future web site. An Application-Specific Integrated Circuit (ASIC) implementation of the compressor is currently under development. This paper describes the compression algorithm along with the requirements that drove the selection of the algorithm. Performance results and comparisons with other compressors are given for a test set of space images.

Simultaneous compression and encryption for secure real-time secure transmission of sensitive video transmission

NASA Astrophysics Data System (ADS)

Al-Hayani, Nazar; Al-Jawad, Naseer; Jassim, Sabah A.

2014-05-01

Video compression and encryption became very essential in a secured real time video transmission. Applying both techniques simultaneously is one of the challenges where the size and the quality are important in multimedia transmission. In this paper we proposed a new technique for video compression and encryption. Both encryption and compression are based on edges extracted from the high frequency sub-bands of wavelet decomposition. The compression algorithm based on hybrid of: discrete wavelet transforms, discrete cosine transform, vector quantization, wavelet based edge detection, and phase sensing. The compression encoding algorithm treats the video reference and non-reference frames in two different ways. The encryption algorithm utilized A5 cipher combined with chaotic logistic map to encrypt the significant parameters and wavelet coefficients. Both algorithms can be applied simultaneously after applying the discrete wavelet transform on each individual frame. Experimental results show that the proposed algorithms have the following features: high compression, acceptable quality, and resistance to the statistical and bruteforce attack with low computational processing.

A new method of Quickbird own image fusion

NASA Astrophysics Data System (ADS)

Han, Ying; Jiang, Hong; Zhang, Xiuying

2009-10-01

With the rapid development of remote sensing technology, the means of accessing to remote sensing data become increasingly abundant, thus the same area can form a large number of multi-temporal, different resolution image sequence. At present, the fusion methods are mainly: HPF, IHS transform method, PCA method, Brovey, Mallat algorithm and wavelet transform and so on. There exists a serious distortion of the spectrums in the IHS transform, Mallat algorithm omits low-frequency information of the high spatial resolution images, the integration results of which has obvious blocking effects. Wavelet multi-scale decomposition for different sizes, the directions, details and the edges can have achieved very good results, but different fusion rules and algorithms can achieve different effects. This article takes the Quickbird own image fusion as an example, basing on wavelet transform and HVS, wavelet transform and IHS integration. The result shows that the former better. This paper introduces the correlation coefficient, the relative average spectral error index and usual index to evaluate the quality of image.

Asymptotic Cramer-Rao bounds for Morlet wavelet filter bank transforms of FM signals

NASA Astrophysics Data System (ADS)

Scheper, Richard

2002-03-01

Wavelet filter banks are potentially useful tools for analyzing and extracting information from frequency modulated (FM) signals in noise. Chief among the advantages of such filter banks is the tendency of wavelet transforms to concentrate signal energy while simultaneously dispersing noise energy over the time-frequency plane, thus raising the effective signal to noise ratio of filtered signals. Over the past decade, much effort has gone into devising new algorithms to extract the relevant information from transformed signals while identifying and discarding the transformed noise. Therefore, estimates of the ultimate performance bounds on such algorithms would serve as valuable benchmarks in the process of choosing optimal algorithms for given signal classes. Discussed here is the specific case of FM signals analyzed by Morlet wavelet filter banks. By making use of the stationary phase approximation of the Morlet transform, and assuming that the measured signals are well resolved digitally, the asymptotic form of the Fisher Information Matrix is derived. From this, Cramer-Rao bounds are analytically derived for simple cases.

Digital SAR processing using a fast polynomial transform

NASA Technical Reports Server (NTRS)

Truong, T. K.; Lipes, R. G.; Butman, S. A.; Reed, I. S.; Rubin, A. L.

1984-01-01

A new digital processing algorithm based on the fast polynomial transform is developed for producing images from Synthetic Aperture Radar data. This algorithm enables the computation of the two dimensional cyclic correlation of the raw echo data with the impulse response of a point target, thereby reducing distortions inherent in one dimensional transforms. This SAR processing technique was evaluated on a general-purpose computer and an actual Seasat SAR image was produced. However, regular production runs will require a dedicated facility. It is expected that such a new SAR processing algorithm could provide the basis for a real-time SAR correlator implementation in the Deep Space Network. Previously announced in STAR as N82-11295

Cloud Model Bat Algorithm

PubMed Central

Zhou, Yongquan; Xie, Jian; Li, Liangliang; Ma, Mingzhi

2014-01-01

Bat algorithm (BA) is a novel stochastic global optimization algorithm. Cloud model is an effective tool in transforming between qualitative concepts and their quantitative representation. Based on the bat echolocation mechanism and excellent characteristics of cloud model on uncertainty knowledge representation, a new cloud model bat algorithm (CBA) is proposed. This paper focuses on remodeling echolocation model based on living and preying characteristics of bats, utilizing the transformation theory of cloud model to depict the qualitative concept: “bats approach their prey.” Furthermore, Lévy flight mode and population information communication mechanism of bats are introduced to balance the advantage between exploration and exploitation. The simulation results show that the cloud model bat algorithm has good performance on functions optimization. PMID:24967425

Proceedings of the Conference on Moments and Signal

NASA Astrophysics Data System (ADS)

Purdue, P.; Solomon, H.

1992-09-01

The focus of this paper is (1) to describe systematic methodologies for selecting nonlinear transformations for blind equalization algorithms (and thus new types of cumulants), and (2) to give an overview of the existing blind equalization algorithms and point out their strengths as well as weaknesses. It is shown that all blind equalization algorithms belong in one of the following three categories, depending where the nonlinear transformation is being applied on the data: (1) the Bussgang algorithms, where the nonlinearity is in the output of the adaptive equalization filter; (2) the polyspectra (or Higher-Order Spectra) algorithms, where the nonlinearity is in the input of the adaptive equalization filter; and (3) the algorithms where the nonlinearity is inside the adaptive filter, i.e., the nonlinear filter or neural network. We describe methodologies for selecting nonlinear transformations based on various optimality criteria such as MSE or MAP. We illustrate that such existing algorithms as Sato, Benveniste-Goursat, Godard or CMA, Stop-and-Go, and Donoho are indeed special cases of the Bussgang family of techniques when the nonlinearity is memoryless. We present results that demonstrate the polyspectra-based algorithms exhibit faster convergence rate than Bussgang algorithms. However, this improved performance is at the expense of more computations per iteration. We also show that blind equalizers based on nonlinear filters or neural networks are more suited for channels that have nonlinear distortions.

A novel ship CFAR detection algorithm based on adaptive parameter enhancement and wake-aided detection in SAR images

NASA Astrophysics Data System (ADS)

Meng, Siqi; Ren, Kan; Lu, Dongming; Gu, Guohua; Chen, Qian; Lu, Guojun

2018-03-01

Synthetic aperture radar (SAR) is an indispensable and useful method for marine monitoring. With the increase of SAR sensors, high resolution images can be acquired and contain more target structure information, such as more spatial details etc. This paper presents a novel adaptive parameter transform (APT) domain constant false alarm rate (CFAR) to highlight targets. The whole method is based on the APT domain value. Firstly, the image is mapped to the new transform domain by the algorithm. Secondly, the false candidate target pixels are screened out by the CFAR detector to highlight the target ships. Thirdly, the ship pixels are replaced by the homogeneous sea pixels. And then, the enhanced image is processed by Niblack algorithm to obtain the wake binary image. Finally, normalized Hough transform (NHT) is used to detect wakes in the binary image, as a verification of the presence of the ships. Experiments on real SAR images validate that the proposed transform does enhance the target structure and improve the contrast of the image. The algorithm has a good performance in the ship and ship wake detection.

Application of Genetic Algorithm and Particle Swarm Optimization techniques for improved image steganography systems

NASA Astrophysics Data System (ADS)

Jude Hemanth, Duraisamy; Umamaheswari, Subramaniyan; Popescu, Daniela Elena; Naaji, Antoanela

2016-01-01

Image steganography is one of the ever growing computational approaches which has found its application in many fields. The frequency domain techniques are highly preferred for image steganography applications. However, there are significant drawbacks associated with these techniques. In transform based approaches, the secret data is embedded in random manner in the transform coefficients of the cover image. These transform coefficients may not be optimal in terms of the stego image quality and embedding capacity. In this work, the application of Genetic Algorithm (GA) and Particle Swarm Optimization (PSO) have been explored in the context of determining the optimal coefficients in these transforms. Frequency domain transforms such as Bandelet Transform (BT) and Finite Ridgelet Transform (FRIT) are used in combination with GA and PSO to improve the efficiency of the image steganography system.

Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex.

PubMed

Téllez S, Claudio A; Costa, Anilton C; Mondragón, M A; Ferreira, Glaucio B; Versiane, O; Rangel, J L; Lima, G Müller; Martin, A A

2016-12-05

Theoretical and experimental bands have been assigned for the Fourier Transform Infrared and Raman spectra of the bis(diethyldithiocarbamate)Mn(II) complex, [Mn(DDTC)2]. The calculations have been based on the DFT/B3LYP method, second derivative spectra and band deconvolution analysis. The UV-vis experimental spectra were measured in acetonitrile solution, and the calculated electronic spectrum was obtained using the TD/B3LYP method with 6-311G(d, p) basis set for all atoms. Charge transfer bands and those d-d spin forbidden were assigned in the UV-vis spectrum. The natural bond orbital analysis was carried out using the DFT/B3LYP method and the Mn(II) hybridization leading to the planar geometry of the framework was discussed. Surface enhanced Raman scattering (SERS) was also performed. Mulliken charges of the normal modes were obtained and related to the SERS enhanced bands. Copyright © 2016 Elsevier B.V. All rights reserved.

Improving performance of channel equalization in RSOA-based WDM-PON by QR decomposition.

PubMed

Li, Xiang; Zhong, Wen-De; Alphones, Arokiaswami; Yu, Changyuan; Xu, Zhaowen

2015-10-19

In reflective semiconductor optical amplifier (RSOA)-based wavelength division multiplexed passive optical network (WDM-PON), the bit rate is limited by low modulation bandwidth of RSOAs. To overcome the limitation, we apply QR decomposition in channel equalizer (QR-CE) to achieve successive interference cancellation (SIC) for discrete Fourier transform spreading orthogonal frequency division multiplexing (DFT-S OFDM) signal. Using an RSOA with a 3-dB modulation bandwidth of only ~800 MHz, we experimentally demonstrate a 15.5-Gb/s over 20-km SSMF DFT-S OFDM transmission with QR-CE. The experimental results show that DFTS-OFDM with QR-CE attains much better BER performance than DFTS-OFDM and OFDM with conventional channel equalizers. The impacts of several parameters on QR-CE are investigated. It is found that 2 sub-bands in one OFDM symbol and 1 pilot in each sub-band are sufficient to achieve optimal performance and maintain the high spectral efficiency.

Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: A DFT computational study

NASA Astrophysics Data System (ADS)

Tanak, Hasan; Marchewka, Mariusz K.; Drozd, Marek

2013-03-01

The experimental and theoretical vibrational spectra of Bis(melaminium) terephthalate dihydrate were studied. The Fourier transform infrared (FT-IR) spectra of the Bis(melaminium) terephthalate dihydrate and its deuterated analogue were recorded in the solid phase. The molecular geometry and vibrational frequencies of Bis(melaminium) terephthalate dihydrate in the ground state have been calculated by using the density functional method (B3LYP) with 6-31++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of Nsbnd H⋯O, Nsbnd H⋯N and Osbnd H⋯O types, and those bonds are calculated with DFT method. In addition, molecular electrostatic potential, frontier molecular orbitals and natural bond orbital analysis of the title compound were investigated by theoretical calculations. The lack of the second harmonic generation (SHG) confirms the presence of macroscopic center of inversion.

Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: a DFT computational study.

PubMed

Tanak, Hasan; Marchewka, Mariusz K; Drozd, Marek

2013-03-15

The experimental and theoretical vibrational spectra of Bis(melaminium) terephthalate dihydrate were studied. The Fourier transform infrared (FT-IR) spectra of the Bis(melaminium) terephthalate dihydrate and its deuterated analogue were recorded in the solid phase. The molecular geometry and vibrational frequencies of Bis(melaminium) terephthalate dihydrate in the ground state have been calculated by using the density functional method (B3LYP) with 6-31++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of N-H···O, N-H···N and O-H···O types, and those bonds are calculated with DFT method. In addition, molecular electrostatic potential, frontier molecular orbitals and natural bond orbital analysis of the title compound were investigated by theoretical calculations. The lack of the second harmonic generation (SHG) confirms the presence of macroscopic center of inversion. Copyright © 2012 Elsevier B.V. All rights reserved.

DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine.

PubMed

Premkumar, S; Jawahar, A; Mathavan, T; Kumara Dhas, M; Sathe, V G; Milton Franklin Benial, A

2014-08-14

The molecular structure of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) was optimized by the DFT/B3LYP method with 6-311G (d,p), 6-311++G (d,p) and cc-pVTZ basis sets using the Gaussian 09 program. The most stable optimized structure of the molecule was predicted by the DFT/B3LYP method with cc-pVTZ basis set. The vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals and thermodynamical parameters were calculated. These calculations were done at the ground state energy level of BABP without applying any constraint on the potential energy surface. The vibrational spectra were experimentally recorded using Fourier Transform-Infrared (FT-IR) and micro-Raman spectrometer. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The complete theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of Potential Energy Distribution (PED) calculation using the VEDA 4.0 program. The vibrational modes assignments were performed by using the animation option of GaussView 05 graphical interface for Gaussian program. The Mulliken atomic charge distribution was calculated for BABP molecule. The molecular reactivity and stability of BABP were also studied by frontier molecular orbitals (FMOs) analysis. Copyright © 2014 Elsevier B.V. All rights reserved.

Effect of Fourier transform on the streaming in quantum lattice gas algorithms

NASA Astrophysics Data System (ADS)

Oganesov, Armen; Vahala, George; Vahala, Linda; Soe, Min

2018-04-01

All our previous quantum lattice gas algorithms for nonlinear physics have approximated the kinetic energy operator by streaming sequences to neighboring lattice sites. Here, the kinetic energy can be treated to all orders by Fourier transforming the kinetic energy operator with interlaced Dirac-based unitary collision operators. Benchmarking against exact solutions for the 1D nonlinear Schrodinger equation shows an extended range of parameters (soliton speeds and amplitudes) over the Dirac-based near-lattice-site streaming quantum algorithm.

Mobile robot motion estimation using Hough transform

NASA Astrophysics Data System (ADS)

Aldoshkin, D. N.; Yamskikh, T. N.; Tsarev, R. Yu

2018-05-01

This paper proposes an algorithm for estimation of mobile robot motion. The geometry of surrounding space is described with range scans (samples of distance measurements) taken by the mobile robot’s range sensors. A similar sample of space geometry in any arbitrary preceding moment of time or the environment map can be used as a reference. The suggested algorithm is invariant to isotropic scaling of samples or map that allows using samples measured in different units and maps made at different scales. The algorithm is based on Hough transform: it maps from measurement space to a straight-line parameters space. In the straight-line parameters, space the problems of estimating rotation, scaling and translation are solved separately breaking down a problem of estimating mobile robot localization into three smaller independent problems. The specific feature of the algorithm presented is its robustness to noise and outliers inherited from Hough transform. The prototype of the system of mobile robot orientation is described.

A Fusion Algorithm for GFP Image and Phase Contrast Image of Arabidopsis Cell Based on SFL-Contourlet Transform

PubMed Central

Feng, Peng; Wang, Jing; Wei, Biao; Mi, Deling

2013-01-01

A hybrid multiscale and multilevel image fusion algorithm for green fluorescent protein (GFP) image and phase contrast image of Arabidopsis cell is proposed in this paper. Combining intensity-hue-saturation (IHS) transform and sharp frequency localization Contourlet transform (SFL-CT), this algorithm uses different fusion strategies for different detailed subbands, which include neighborhood consistency measurement (NCM) that can adaptively find balance between color background and gray structure. Also two kinds of neighborhood classes based on empirical model are taken into consideration. Visual information fidelity (VIF) as an objective criterion is introduced to evaluate the fusion image. The experimental results of 117 groups of Arabidopsis cell image from John Innes Center show that the new algorithm cannot only make the details of original images well preserved but also improve the visibility of the fusion image, which shows the superiority of the novel method to traditional ones. PMID:23476716

Application of cluster analysis to geochemical compositional data for identifying ore-related geochemical anomalies

NASA Astrophysics Data System (ADS)

Zhou, Shuguang; Zhou, Kefa; Wang, Jinlin; Yang, Genfang; Wang, Shanshan

2017-12-01

Cluster analysis is a well-known technique that is used to analyze various types of data. In this study, cluster analysis is applied to geochemical data that describe 1444 stream sediment samples collected in northwestern Xinjiang with a sample spacing of approximately 2 km. Three algorithms (the hierarchical, k-means, and fuzzy c-means algorithms) and six data transformation methods (the z-score standardization, ZST; the logarithmic transformation, LT; the additive log-ratio transformation, ALT; the centered log-ratio transformation, CLT; the isometric log-ratio transformation, ILT; and no transformation, NT) are compared in terms of their effects on the cluster analysis of the geochemical compositional data. The study shows that, on the one hand, the ZST does not affect the results of column- or variable-based (R-type) cluster analysis, whereas the other methods, including the LT, the ALT, and the CLT, have substantial effects on the results. On the other hand, the results of the row- or observation-based (Q-type) cluster analysis obtained from the geochemical data after applying NT and the ZST are relatively poor. However, we derive some improved results from the geochemical data after applying the CLT, the ILT, the LT, and the ALT. Moreover, the k-means and fuzzy c-means clustering algorithms are more reliable than the hierarchical algorithm when they are used to cluster the geochemical data. We apply cluster analysis to the geochemical data to explore for Au deposits within the study area, and we obtain a good correlation between the results retrieved by combining the CLT or the ILT with the k-means or fuzzy c-means algorithms and the potential zones of Au mineralization. Therefore, we suggest that the combination of the CLT or the ILT with the k-means or fuzzy c-means algorithms is an effective tool to identify potential zones of mineralization from geochemical data.

A contourlet transform based algorithm for real-time video encoding

NASA Astrophysics Data System (ADS)

Katsigiannis, Stamos; Papaioannou, Georgios; Maroulis, Dimitris

2012-06-01

In recent years, real-time video communication over the internet has been widely utilized for applications like video conferencing. Streaming live video over heterogeneous IP networks, including wireless networks, requires video coding algorithms that can support various levels of quality in order to adapt to the network end-to-end bandwidth and transmitter/receiver resources. In this work, a scalable video coding and compression algorithm based on the Contourlet Transform is proposed. The algorithm allows for multiple levels of detail, without re-encoding the video frames, by just dropping the encoded information referring to higher resolution than needed. Compression is achieved by means of lossy and lossless methods, as well as variable bit rate encoding schemes. Furthermore, due to the transformation utilized, it does not suffer from blocking artifacts that occur with many widely adopted compression algorithms. Another highly advantageous characteristic of the algorithm is the suppression of noise induced by low-quality sensors usually encountered in web-cameras, due to the manipulation of the transform coefficients at the compression stage. The proposed algorithm is designed to introduce minimal coding delay, thus achieving real-time performance. Performance is enhanced by utilizing the vast computational capabilities of modern GPUs, providing satisfactory encoding and decoding times at relatively low cost. These characteristics make this method suitable for applications like video-conferencing that demand real-time performance, along with the highest visual quality possible for each user. Through the presented performance and quality evaluation of the algorithm, experimental results show that the proposed algorithm achieves better or comparable visual quality relative to other compression and encoding methods tested, while maintaining a satisfactory compression ratio. Especially at low bitrates, it provides more human-eye friendly images compared to algorithms utilizing block-based coding, like the MPEG family, as it introduces fuzziness and blurring instead of artificial block artifacts.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morante, S., E-mail: morante@roma2.infn.it; Rossi, G.C., E-mail: rossig@roma2.infn.it; Centro Fermi-Museo Storico della Fisica e Centro Studi e Ricerche E. Fermi, Compendio del Viminale, Piazza del Viminale 1, I-00184 Rome

We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional of the external potential, is the Legendre transform of the Hohenberg–Kohn functional, which in turn is a functional of the electronic density. We show in this way that the so-called Hellmann–Feynman analytical formula, currently used in numerical simulations, actually provides the exact expression of the interatomic force.

One-step aldehyde group transformation by using guanidine and aminoguanidine: Synthetic, structural and computational studies

NASA Astrophysics Data System (ADS)

Nycz, Jacek E.; Malecki, Grzegorz J.

2014-05-01

New triazine derivatives 2,4-diamino-3,6-dihydro-6-(2-chlorophenyl)-1,3,5-triazine (1) and 1-(2-chlorobenzyl)-5-(2-chlorophenyl)-N-[(1E)-(2-chlorophenyl)methylene]-1,2,4-triazolidin-3-amine (2) were synthesized by a one-pot synthesis using 2-chlorobenzaldehyde, guanidine and aminoguanidine, respectively. The FTIR, multinuclear NMR, and single crystal X-ray characteristics of these compounds have been determined experimentally and rationalized on the basis of DFT calculation method.

Mode Transitions in Hall Effect Thrusters

DTIC Science & Technology

2013-07-01

bM = number of pixels per bin m = spoke order 0m = spoke order m = 0 em = electron mass, 9.1110 -31 kg im = Xe ion mass, 2.18×10 -25...periodogram spectral estimate, Arb Hz -1 eT = electron temperature eT = electron temperature parallel to magnetic field, eV eT  = electron ...Fourier transform of x(t)  = inverse angle from 2D DFT, deg-1  = mean electron energy, eV * = material dependent cross-over energy, eV xy

A Whole Word and Number Reading Machine Based on Two Dimensional Low Frequency Fourier Transforms

DTIC Science & Technology

1990-12-01

they are energy normalized. The normalization process accounts for brightness variations and is equivalent to graphing each 2DFT onto the surface of an n...determined empirically (trial and error). Each set is energy normalized based on the number of coefficients within the set. Therefore, the actual...using the 6 font group case with the top 1000 words, where the energy has been renormalized based on the particular number of coefficients being used

Abdomen disease diagnosis in CT images using flexiscale curvelet transform and improved genetic algorithm.

PubMed

Sethi, Gaurav; Saini, B S

2015-12-01

This paper presents an abdomen disease diagnostic system based on the flexi-scale curvelet transform, which uses different optimal scales for extracting features from computed tomography (CT) images. To optimize the scale of the flexi-scale curvelet transform, we propose an improved genetic algorithm. The conventional genetic algorithm assumes that fit parents will likely produce the healthiest offspring that leads to the least fit parents accumulating at the bottom of the population, reducing the fitness of subsequent populations and delaying the optimal solution search. In our improved genetic algorithm, combining the chromosomes of a low-fitness and a high-fitness individual increases the probability of producing high-fitness offspring. Thereby, all of the least fit parent chromosomes are combined with high fit parent to produce offspring for the next population. In this way, the leftover weak chromosomes cannot damage the fitness of subsequent populations. To further facilitate the search for the optimal solution, our improved genetic algorithm adopts modified elitism. The proposed method was applied to 120 CT abdominal images; 30 images each of normal subjects, cysts, tumors and stones. The features extracted by the flexi-scale curvelet transform were more discriminative than conventional methods, demonstrating the potential of our method as a diagnostic tool for abdomen diseases.

[Affine transformation-based automatic registration for peripheral digital subtraction angiography (DSA)].

PubMed

Kong, Gang; Dai, Dao-Qing; Zou, Lu-Min

2008-07-01

In order to remove the artifacts of peripheral digital subtraction angiography (DSA), an affine transformation-based automatic image registration algorithm is introduced here. The whole process is described as follows: First, rectangle feature templates are constructed with their centers of the extracted Harris corners in the mask, and motion vectors of the central feature points are estimated using template matching technology with the similarity measure of maximum histogram energy. And then the optimal parameters of the affine transformation are calculated with the matrix singular value decomposition (SVD) method. Finally, bilinear intensity interpolation is taken to the mask according to the specific affine transformation. More than 30 peripheral DSA registrations are performed with the presented algorithm, and as the result, moving artifacts of the images are removed with sub-pixel precision, and the time consumption is less enough to satisfy the clinical requirements. Experimental results show the efficiency and robustness of the algorithm.

Restoration algorithms for imaging through atmospheric turbulence

DTIC Science & Technology

2017-02-18

the Fourier spectrum of each frame. The reconstructed image is then obtained by taking the inverse Fourier transform of the average of all processed...with wipξq “ Gσp|Fpviqpξq|pq řM j“1Gσp|Fpvjqpξq|pq , where F denotes the Fourier transform (ξ are the frequencies) and Gσ is a Gaussian filter of...a combination of SIFT [26] and ORSA [14] algorithms) in order to remove affine transformations (translations, rotations and homothety). The authors

Genetic Algorithms Evolve Optimized Transforms for Signal Processing Applications

DTIC Science & Technology

2005-04-01

coefficient sets describing inverse transforms and matched forward/ inverse transform pairs that consistently outperform wavelets for image compression and reconstruction applications under conditions subject to quantization error.

FFT Computation with Systolic Arrays, A New Architecture

NASA Technical Reports Server (NTRS)

Boriakoff, Valentin

1994-01-01

The use of the Cooley-Tukey algorithm for computing the l-d FFT lends itself to a particular matrix factorization which suggests direct implementation by linearly-connected systolic arrays. Here we present a new systolic architecture that embodies this algorithm. This implementation requires a smaller number of processors and a smaller number of memory cells than other recent implementations, as well as having all the advantages of systolic arrays. For the implementation of the decimation-in-frequency case, word-serial data input allows continuous real-time operation without the need of a serial-to-parallel conversion device. No control or data stream switching is necessary. Computer simulation of this architecture was done in the context of a 1024 point DFT with a fixed point processor, and CMOS processor implementation has started.

Optimized nonorthogonal transforms for image compression.

PubMed

Guleryuz, O G; Orchard, M T

1997-01-01

The transform coding of images is analyzed from a common standpoint in order to generate a framework for the design of optimal transforms. It is argued that all transform coders are alike in the way they manipulate the data structure formed by transform coefficients. A general energy compaction measure is proposed to generate optimized transforms with desirable characteristics particularly suited to the simple transform coding operation of scalar quantization and entropy coding. It is shown that the optimal linear decoder (inverse transform) must be an optimal linear estimator, independent of the structure of the transform generating the coefficients. A formulation that sequentially optimizes the transforms is presented, and design equations and algorithms for its computation provided. The properties of the resulting transform systems are investigated. In particular, it is shown that the resulting basis are nonorthogonal and complete, producing energy compaction optimized, decorrelated transform coefficients. Quantization issues related to nonorthogonal expansion coefficients are addressed with a simple, efficient algorithm. Two implementations are discussed, and image coding examples are given. It is shown that the proposed design framework results in systems with superior energy compaction properties and excellent coding results.

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction.

PubMed

Curtis, Farren; Li, Xiayue; Rose, Timothy; Vázquez-Mayagoitia, Álvaro; Bhattacharya, Saswata; Ghiringhelli, Luca M; Marom, Noa

2018-04-10

We present the implementation of GAtor, a massively parallel, first-principles genetic algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and currently interfaces with the FHI-aims code to perform local optimizations and energy evaluations using dispersion-inclusive density functional theory (DFT). GAtor offers a variety of fitness evaluation, selection, crossover, and mutation schemes. Breeding operators designed specifically for molecular crystals provide a balance between exploration and exploitation. Evolutionary niching is implemented in GAtor by using machine learning to cluster the dynamically updated population by structural similarity and then employing a cluster-based fitness function. Evolutionary niching promotes uniform sampling of the potential energy surface by evolving several subpopulations, which helps overcome initial pool biases and selection biases (genetic drift). The various settings offered by GAtor increase the likelihood of locating numerous low-energy minima, including those located in disconnected, hard to reach regions of the potential energy landscape. The best structures generated are re-relaxed and re-ranked using a hierarchy of increasingly accurate DFT functionals and dispersion methods. GAtor is applied to a chemically diverse set of four past blind test targets, characterized by different types of intermolecular interactions. The experimentally observed structures and other low-energy structures are found for all four targets. In particular, for Target II, 5-cyano-3-hydroxythiophene, the top ranked putative crystal structure is a Z' = 2 structure with P1̅ symmetry and a scaffold packing motif, which has not been reported previously.

Comparison Of Eigenvector-Based Statistical Pattern Recognition Algorithms For Hybrid Processing

NASA Astrophysics Data System (ADS)

Tian, Q.; Fainman, Y.; Lee, Sing H.

1989-02-01

The pattern recognition algorithms based on eigenvector analysis (group 2) are theoretically and experimentally compared in this part of the paper. Group 2 consists of Foley-Sammon (F-S) transform, Hotelling trace criterion (HTC), Fukunaga-Koontz (F-K) transform, linear discriminant function (LDF) and generalized matched filter (GMF). It is shown that all eigenvector-based algorithms can be represented in a generalized eigenvector form. However, the calculations of the discriminant vectors are different for different algorithms. Summaries on how to calculate the discriminant functions for the F-S, HTC and F-K transforms are provided. Especially for the more practical, underdetermined case, where the number of training images is less than the number of pixels in each image, the calculations usually require the inversion of a large, singular, pixel correlation (or covariance) matrix. We suggest solving this problem by finding its pseudo-inverse, which requires inverting only the smaller, non-singular image correlation (or covariance) matrix plus multiplying several non-singular matrices. We also compare theoretically the effectiveness for classification with the discriminant functions from F-S, HTC and F-K with LDF and GMF, and between the linear-mapping-based algorithms and the eigenvector-based algorithms. Experimentally, we compare the eigenvector-based algorithms using a set of image data bases each image consisting of 64 x 64 pixels.

Theory of the amplitude-phase retrieval in any linear-transform system and its applications

NASA Astrophysics Data System (ADS)

Yang, Guozhen; Gu, Ben-Yuan; Dong, Bi-Zhen

1992-12-01

This paper is a summary of the theory of the amplitude-phase retrieval problem in any linear transform system and its applications based on our previous works in the past decade. We describe the general statement on the amplitude-phase retrieval problem in an imaging system and derive a set of equations governing the amplitude-phase distribution in terms of the rigorous mathematical derivation. We then show that, by using these equations and an iterative algorithm, a variety of amplitude-phase problems can be successfully handled. We carry out the systematic investigations and comprehensive numerical calculations to demonstrate the utilization of this new algorithm in various transform systems. For instance, we have achieved the phase retrieval from two intensity measurements in an imaging system with diffraction loss (non-unitary transform), both theoretically and experimentally, and the recovery of model real image from its Hartley-transform modulus only in one and two dimensional cases. We discuss the achievement of the phase retrieval problem from a single intensity only based on the sampling theorem and our algorithm. We also apply this algorithm to provide an optimal design of the phase-adjusted plate for a phase-adjustment focusing laser accelerator and a design approach of single phase-only element for implementing optical interconnect. In order to closely simulate the really measured data, we examine the reconstruction of image from its spectral modulus corrupted by a random noise in detail. The results show that the convergent solution can always be obtained and the quality of the recovered image is satisfactory. We also indicated the relationship and distinction between our algorithm and the original Gerchberg- Saxton algorithm. From these studies, we conclude that our algorithm shows great capability to deal with the comprehensive phase-retrieval problems in the imaging system and the inverse problem in solid state physics. It may open a new way to solve important inverse source problems extensively appearing in physics.

Scalable Methods for Electronic Excitations and Optical Responses of Nanostructures: Mathematics to Algorithms to Observables

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carter, Emily A

2013-02-02

Kohn-Sham density functional theory (DFT) is a powerful, well-established tool for the study of condensed phase electronic structure. However, there are still a number of situations where its applicability is limited. The basic theme of our research is the development of first principles electronic structure approaches for condensed matter that goes beyond what can currently be done with standard implementations ofKohn-Sham DFT. Our efforts to this end have focused on two classes or' methods. The first addresses the well-lmown inability of DFT to handle strong, many-body electron correlation effects. Our approach is a DFT -based embedding theory, to treat localizedmore » features (e.g. impurity, adsorbate, vacancy, etc.) embedded in a periodic, metallic crystal. A description for the embedded region is provided by explicitly correlated, ab initio wave function methods. DFT, as a fo1n1ally ground state theory, does not give a good description of excited states; an additional feature of our approach is the ability to obtain excitations localized in this region. We apply our method to a first-principles study of the adsorption of a single magnetic Co ada tom on non-magnetic Cu( 111 ), a known Kondo system whose behavior is governed by strong electron correlation. The second class of methods that we are developing is an orbital-free density functional theory (OFDFT), which addresses the speed limitations ofKohn-Sham DFT. OFDFT is a powerful, O(N) scaling method for electronic structure calculations. Unlike Kohn-Sham DFT, OFDFT goes back to the original Hohenberg-Kohn idea of directly optimizing an energy functional which is an explicit functional of the density, without invoking an orbital description. This eliminates the need to manipulate orbitals, which leads to O(N{sup 3}) scaling in the Kahn-Sham approach. The speed of OFDFT allows direct electronic structure calculations on large systems on the order of thousands to tens of thousands of atoms, an expensive feat within Kohn-Sham. Due to our incomplete knowledge of the exact, universal energy density functional, this speedup comes at the cost of some accuracy with respect to Kohn-Sham methods. However, OFDFT has been shown to be remarkably accurate with respect to Kohn-Sham when used in the study of nearly-free-electron-like metals, e.g., AI, for which good density functionals have been derived. Examples of past applications of OFDFT include the prediction of properties of bulk crystals, surfaces, vacancies, vacancy clusters, nanoclusters, and dislocations, as well as OFDFT -based multiscale simulations of nanoindentation in AI and Al-Mg alloys.« less

An optimized digital watermarking algorithm in wavelet domain based on differential evolution for color image.

PubMed

Cui, Xinchun; Niu, Yuying; Zheng, Xiangwei; Han, Yingshuai

2018-01-01

In this paper, a new color watermarking algorithm based on differential evolution is proposed. A color host image is first converted from RGB space to YIQ space, which is more suitable for the human visual system. Then, apply three-level discrete wavelet transformation to luminance component Y and generate four different frequency sub-bands. After that, perform singular value decomposition on these sub-bands. In the watermark embedding process, apply discrete wavelet transformation to a watermark image after the scrambling encryption processing. Our new algorithm uses differential evolution algorithm with adaptive optimization to choose the right scaling factors. Experimental results show that the proposed algorithm has a better performance in terms of invisibility and robustness.

A robust color image watermarking algorithm against rotation attacks

NASA Astrophysics Data System (ADS)

Han, Shao-cheng; Yang, Jin-feng; Wang, Rui; Jia, Gui-min

2018-01-01

A robust digital watermarking algorithm is proposed based on quaternion wavelet transform (QWT) and discrete cosine transform (DCT) for copyright protection of color images. The luminance component Y of a host color image in YIQ space is decomposed by QWT, and then the coefficients of four low-frequency subbands are transformed by DCT. An original binary watermark scrambled by Arnold map and iterated sine chaotic system is embedded into the mid-frequency DCT coefficients of the subbands. In order to improve the performance of the proposed algorithm against rotation attacks, a rotation detection scheme is implemented before watermark extracting. The experimental results demonstrate that the proposed watermarking scheme shows strong robustness not only against common image processing attacks but also against arbitrary rotation attacks.

Iterative Transform Phase Diversity: An Image-Based Object and Wavefront Recovery

NASA Technical Reports Server (NTRS)

Smith, Jeffrey

2012-01-01

The Iterative Transform Phase Diversity algorithm is designed to solve the problem of recovering the wavefront in the exit pupil of an optical system and the object being imaged. This algorithm builds upon the robust convergence capability of Variable Sampling Mapping (VSM), in combination with the known success of various deconvolution algorithms. VSM is an alternative method for enforcing the amplitude constraints of a Misell-Gerchberg-Saxton (MGS) algorithm. When provided the object and additional optical parameters, VSM can accurately recover the exit pupil wavefront. By combining VSM and deconvolution, one is able to simultaneously recover the wavefront and the object.

On the Hilbert-Huang Transform Theoretical Foundation

NASA Technical Reports Server (NTRS)

Kizhner, Semion; Blank, Karin; Huang, Norden E.

2004-01-01

The Hilbert-Huang Transform [HHT] is a novel empirical method for spectrum analysis of non-linear and non-stationary signals. The HHT is a recent development and much remains to be done to establish the theoretical foundation of the HHT algorithms. This paper develops the theoretical foundation for the convergence of the HHT sifting algorithm and it proves that the finest spectrum scale will always be the first generated by the HHT Empirical Mode Decomposition (EMD) algorithm. The theoretical foundation for cutting an extrema data points set into two parts is also developed. This then allows parallel signal processing for the HHT computationally complex sifting algorithm and its optimization in hardware.

Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Helmich-Paris, Benjamin, E-mail: b.helmichparis@vu.nl; Visscher, Lucas, E-mail: l.visscher@vu.nl

2016-09-15

We present a robust and non-heuristic algorithm that finds all extremum points of the error distribution function of numerically Laplace-transformed orbital energy denominators. The extremum point search is one of the two key steps for finding the minimax approximation. If pre-tabulation of initial guesses is supposed to be avoided, strategies for a sufficiently robust algorithm have not been discussed so far. We compare our non-heuristic approach with a bracketing and bisection algorithm and demonstrate that 3 times less function evaluations are required altogether when applying it to typical non-relativistic and relativistic quantum chemical systems.

Transform methods for precision continuum and control models of flexible space structures

NASA Technical Reports Server (NTRS)

Lupi, Victor D.; Turner, James D.; Chun, Hon M.

1991-01-01

An open loop optimal control algorithm is developed for general flexible structures, based on Laplace transform methods. A distributed parameter model of the structure is first presented, followed by a derivation of the optimal control algorithm. The control inputs are expressed in terms of their Fourier series expansions, so that a numerical solution can be easily obtained. The algorithm deals directly with the transcendental transfer functions from control inputs to outputs of interest, and structural deformation penalties, as well as penalties on control effort, are included in the formulation. The algorithm is applied to several structures of increasing complexity to show its generality.

[Study on Differential Optical Absorption Spectroscopy Data Processing Based on Chirp-Z Transformation].

PubMed

Zheng, Hai-ming; Li, Guang-jie; Wu, Hao

2015-06-01

Differential optical absorption spectroscopy (DOAS) is a commonly used atmospheric pollution monitoring method. Denoising of monitoring spectral data will improve the inversion accuracy. Fourier transform filtering method is effectively capable of filtering out the noise in the spectral data. But the algorithm itself can introduce errors. In this paper, a chirp-z transform method is put forward. By means of the local thinning of Fourier transform spectrum, it can retain the denoising effect of Fourier transform and compensate the error of the algorithm, which will further improve the inversion accuracy. The paper study on the concentration retrieving of SO2 and NO2. The results show that simple division causes bigger error and is not very stable. Chirp-z transform is proved to be more accurate than Fourier transform. Results of the frequency spectrum analysis show that Fourier transform cannot solve the distortion and weakening problems of characteristic absorption spectrum. Chirp-z transform shows ability in fine refactoring of specific frequency spectrum.

Performance of the Wavelet Decomposition on Massively Parallel Architectures

NASA Technical Reports Server (NTRS)

El-Ghazawi, Tarek A.; LeMoigne, Jacqueline; Zukor, Dorothy (Technical Monitor)

2001-01-01

Traditionally, Fourier Transforms have been utilized for performing signal analysis and representation. But although it is straightforward to reconstruct a signal from its Fourier transform, no local description of the signal is included in its Fourier representation. To alleviate this problem, Windowed Fourier transforms and then wavelet transforms have been introduced, and it has been proven that wavelets give a better localization than traditional Fourier transforms, as well as a better division of the time- or space-frequency plane than Windowed Fourier transforms. Because of these properties and after the development of several fast algorithms for computing the wavelet representation of any signal, in particular the Multi-Resolution Analysis (MRA) developed by Mallat, wavelet transforms have increasingly been applied to signal analysis problems, especially real-life problems, in which speed is critical. In this paper we present and compare efficient wavelet decomposition algorithms on different parallel architectures. We report and analyze experimental measurements, using NASA remotely sensed images. Results show that our algorithms achieve significant performance gains on current high performance parallel systems, and meet scientific applications and multimedia requirements. The extensive performance measurements collected over a number of high-performance computer systems have revealed important architectural characteristics of these systems, in relation to the processing demands of the wavelet decomposition of digital images.

Direct Retrieval of Exterior Orientation Parameters Using A 2-D Projective Transformation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seedahmed, Gamal H.

2006-09-01

Direct solutions are very attractive because they obviate the need for initial approximations associated with non-linear solutions. The Direct Linear Transformation (DLT) establishes itself as a method of choice for direct solutions in photogrammetry and other fields. The use of the DLT with coplanar object space points leads to a rank deficient model. This rank deficient model leaves the DLT defined up to a 2-D projective transformation, which makes the direct retrieval of the exterior orientation parameters (EOPs) a non-trivial task. This paper presents a novel direct algorithm to retrieve the EOPs from the 2-D projective transformation. It is basedmore » on a direct relationship between the 2-D projective transformation and the collinearity model using homogeneous coordinates representation. This representation offers a direct matrix correspondence between the 2-D projective transformation parameters and the collinearity model parameters. This correspondence lends itself to a direct matrix factorization to retrieve the EOPs. An important step in the proposed algorithm is a normalization process that provides the actual link between the 2-D projective transformation and the collinearity model. This paper explains the theoretical basis of the proposed algorithm as well as the necessary steps for its practical implementation. In addition, numerical examples are provided to demonstrate its validity.« less

MRI reconstruction with joint global regularization and transform learning.

PubMed

Tanc, A Korhan; Eksioglu, Ender M

2016-10-01

Sparsity based regularization has been a popular approach to remedy the measurement scarcity in image reconstruction. Recently, sparsifying transforms learned from image patches have been utilized as an effective regularizer for the Magnetic Resonance Imaging (MRI) reconstruction. Here, we infuse additional global regularization terms to the patch-based transform learning. We develop an algorithm to solve the resulting novel cost function, which includes both patchwise and global regularization terms. Extensive simulation results indicate that the introduced mixed approach has improved MRI reconstruction performance, when compared to the algorithms which use either of the patchwise transform learning or global regularization terms alone. Copyright © 2016 Elsevier Ltd. All rights reserved.

The fast decoding of Reed-Solomon codes using number theoretic transforms

NASA Technical Reports Server (NTRS)

Reed, I. S.; Welch, L. R.; Truong, T. K.

1976-01-01

It is shown that Reed-Solomon (RS) codes can be encoded and decoded by using a fast Fourier transform (FFT) algorithm over finite fields. The arithmetic utilized to perform these transforms requires only integer additions, circular shifts and a minimum number of integer multiplications. The computing time of this transform encoder-decoder for RS codes is less than the time of the standard method for RS codes. More generally, the field GF(q) is also considered, where q is a prime of the form K x 2 to the nth power + 1 and K and n are integers. GF(q) can be used to decode very long RS codes by an efficient FFT algorithm with an improvement in the number of symbols. It is shown that a radix-8 FFT algorithm over GF(q squared) can be utilized to encode and decode very long RS codes with a large number of symbols. For eight symbols in GF(q squared), this transform over GF(q squared) can be made simpler than any other known number theoretic transform with a similar capability. Of special interest is the decoding of a 16-tuple RS code with four errors.

A Ni-Doped Carbon Nanotube Sensor for Detecting Oil-Dissolved Gases in Transformers

PubMed Central

Lu, Jia; Zhang, Xiaoxing; Wu, Xiaoqing; Dai, Ziqiang; Zhang, Jinbin

2015-01-01

C2H2, C2H4, and C2H6 are important oil-dissolved gases in power transformers. Detection of the composition and content of oil-dissolved gases in transformers is very significant in the diagnosis and assessment of the state of transformer operations. The commonly used oil-gas analysis methods have many disadvantages, so this paper proposes a Ni-doped carbon nanotube (Ni-CNT) gas sensor to effectively detect oil-dissolved gases in a transformer. The gas-sensing properties of the sensor to C2H2, C2H4, and C2H6 were studied using the test device. Based on the density functional theory (DFT) the adsorption behaviors of the three gases on intrinsic carbon nanotubes (CNTs) and Ni-CNTs were calculated. The adsorption energy, charge transfer, and molecular frontier orbital of the adsorption system were also analyzed. Results showed that the sensitivity of the CNT sensor to the three kinds of gases was in the following order: C2H2 > C2H4 > C2H6. Moreover, the doped Ni improved the sensor response, and the sensor response and gas concentration have a good linear relationship. PMID:26066989

A Ni-Doped Carbon Nanotube Sensor for Detecting Oil-Dissolved Gases in Transformers.

PubMed

Lu, Jia; Zhang, Xiaoxing; Wu, Xiaoqing; Dai, Ziqiang; Zhang, Jinbin

2015-06-09

C2H2, C2H4, and C2H6 are important oil-dissolved gases in power transformers. Detection of the composition and content of oil-dissolved gases in transformers is very significant in the diagnosis and assessment of the state of transformer operations. The commonly used oil-gas analysis methods have many disadvantages, so this paper proposes a Ni-doped carbon nanotube (Ni-CNT) gas sensor to effectively detect oil-dissolved gases in a transformer. The gas-sensing properties of the sensor to C2H2, C2H4, and C2H6 were studied using the test device. Based on the density functional theory (DFT) the adsorption behaviors of the three gases on intrinsic carbon nanotubes (CNTs) and Ni-CNTs were calculated. The adsorption energy, charge transfer, and molecular frontier orbital of the adsorption system were also analyzed. Results showed that the sensitivity of the CNT sensor to the three kinds of gases was in the following order: C2H2 > C2H4 > C2H6. Moreover, the doped Ni improved the sensor response, and the sensor response and gas concentration have a good linear relationship.

Ship detection in satellite imagery using rank-order greyscale hit-or-miss transforms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harvey, Neal R; Porter, Reid B; Theiler, James

2010-01-01

Ship detection from satellite imagery is something that has great utility in various communities. Knowing where ships are and their types provides useful intelligence information. However, detecting and recognizing ships is a difficult problem. Existing techniques suffer from too many false-alarms. We describe approaches we have taken in trying to build ship detection algorithms that have reduced false alarms. Our approach uses a version of the grayscale morphological Hit-or-Miss transform. While this is well known and used in its standard form, we use a version in which we use a rank-order selection for the dilation and erosion parts of themore » transform, instead of the standard maximum and minimum operators. This provides some slack in the fitting that the algorithm employs and provides a method for tuning the algorithm's performance for particular detection problems. We describe our algorithms, show the effect of the rank-order parameter on the algorithm's performance and illustrate the use of this approach for real ship detection problems with panchromatic satellite imagery.« less

Automatic Whistler Detector and Analyzer system: Implementation of the analyzer algorithm

NASA Astrophysics Data System (ADS)

Lichtenberger, JáNos; Ferencz, Csaba; Hamar, Daniel; Steinbach, Peter; Rodger, Craig J.; Clilverd, Mark A.; Collier, Andrew B.

2010-12-01

The full potential of whistlers for monitoring plasmaspheric electron density variations has not yet been realized. The primary reason is the vast human effort required for the analysis of whistler traces. Recently, the first part of a complete whistler analysis procedure was successfully automated, i.e., the automatic detection of whistler traces from the raw broadband VLF signal was achieved. This study describes a new algorithm developed to determine plasmaspheric electron density measurements from whistler traces, based on a Virtual (Whistler) Trace Transformation, using a 2-D fast Fourier transform transformation. This algorithm can be automated and can thus form the final step to complete an Automatic Whistler Detector and Analyzer (AWDA) system. In this second AWDA paper, the practical implementation of the Automatic Whistler Analyzer (AWA) algorithm is discussed and a feasible solution is presented. The practical implementation of the algorithm is able to track the variations of plasmasphere in quasi real time on a PC cluster with 100 CPU cores. The electron densities obtained by the AWA method can be used in investigations such as plasmasphere dynamics, ionosphere-plasmasphere coupling, or in space weather models.

A Novel 2D Image Compression Algorithm Based on Two Levels DWT and DCT Transforms with Enhanced Minimize-Matrix-Size Algorithm for High Resolution Structured Light 3D Surface Reconstruction

NASA Astrophysics Data System (ADS)

Siddeq, M. M.; Rodrigues, M. A.

2015-09-01

Image compression techniques are widely used on 2D image 2D video 3D images and 3D video. There are many types of compression techniques and among the most popular are JPEG and JPEG2000. In this research, we introduce a new compression method based on applying a two level discrete cosine transform (DCT) and a two level discrete wavelet transform (DWT) in connection with novel compression steps for high-resolution images. The proposed image compression algorithm consists of four steps. (1) Transform an image by a two level DWT followed by a DCT to produce two matrices: DC- and AC-Matrix, or low and high frequency matrix, respectively, (2) apply a second level DCT on the DC-Matrix to generate two arrays, namely nonzero-array and zero-array, (3) apply the Minimize-Matrix-Size algorithm to the AC-Matrix and to the other high-frequencies generated by the second level DWT, (4) apply arithmetic coding to the output of previous steps. A novel decompression algorithm, Fast-Match-Search algorithm (FMS), is used to reconstruct all high-frequency matrices. The FMS-algorithm computes all compressed data probabilities by using a table of data, and then using a binary search algorithm for finding decompressed data inside the table. Thereafter, all decoded DC-values with the decoded AC-coefficients are combined in one matrix followed by inverse two levels DCT with two levels DWT. The technique is tested by compression and reconstruction of 3D surface patches. Additionally, this technique is compared with JPEG and JPEG2000 algorithm through 2D and 3D root-mean-square-error following reconstruction. The results demonstrate that the proposed compression method has better visual properties than JPEG and JPEG2000 and is able to more accurately reconstruct surface patches in 3D.

Data compression using adaptive transform coding. Appendix 1: Item 1. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Rost, Martin Christopher

1988-01-01

Adaptive low-rate source coders are described in this dissertation. These coders adapt by adjusting the complexity of the coder to match the local coding difficulty of the image. This is accomplished by using a threshold driven maximum distortion criterion to select the specific coder used. The different coders are built using variable blocksized transform techniques, and the threshold criterion selects small transform blocks to code the more difficult regions and larger blocks to code the less complex regions. A theoretical framework is constructed from which the study of these coders can be explored. An algorithm for selecting the optimal bit allocation for the quantization of transform coefficients is developed. The bit allocation algorithm is more fully developed, and can be used to achieve more accurate bit assignments than the algorithms currently used in the literature. Some upper and lower bounds for the bit-allocation distortion-rate function are developed. An obtainable distortion-rate function is developed for a particular scalar quantizer mixing method that can be used to code transform coefficients at any rate.

Human Motion Capture Data Tailored Transform Coding.

PubMed

Junhui Hou; Lap-Pui Chau; Magnenat-Thalmann, Nadia; Ying He

2015-07-01

Human motion capture (mocap) is a widely used technique for digitalizing human movements. With growing usage, compressing mocap data has received increasing attention, since compact data size enables efficient storage and transmission. Our analysis shows that mocap data have some unique characteristics that distinguish themselves from images and videos. Therefore, directly borrowing image or video compression techniques, such as discrete cosine transform, does not work well. In this paper, we propose a novel mocap-tailored transform coding algorithm that takes advantage of these features. Our algorithm segments the input mocap sequences into clips, which are represented in 2D matrices. Then it computes a set of data-dependent orthogonal bases to transform the matrices to frequency domain, in which the transform coefficients have significantly less dependency. Finally, the compression is obtained by entropy coding of the quantized coefficients and the bases. Our method has low computational cost and can be easily extended to compress mocap databases. It also requires neither training nor complicated parameter setting. Experimental results demonstrate that the proposed scheme significantly outperforms state-of-the-art algorithms in terms of compression performance and speed.

Morphological image analysis for classification of gastrointestinal tissues using optical coherence tomography

NASA Astrophysics Data System (ADS)

Garcia-Allende, P. Beatriz; Amygdalos, Iakovos; Dhanapala, Hiruni; Goldin, Robert D.; Hanna, George B.; Elson, Daniel S.

2012-01-01

Computer-aided diagnosis of ophthalmic diseases using optical coherence tomography (OCT) relies on the extraction of thickness and size measures from the OCT images, but such defined layers are usually not observed in emerging OCT applications aimed at "optical biopsy" such as pulmonology or gastroenterology. Mathematical methods such as Principal Component Analysis (PCA) or textural analyses including both spatial textural analysis derived from the two-dimensional discrete Fourier transform (DFT) and statistical texture analysis obtained independently from center-symmetric auto-correlation (CSAC) and spatial grey-level dependency matrices (SGLDM), as well as, quantitative measurements of the attenuation coefficient have been previously proposed to overcome this problem. We recently proposed an alternative approach consisting of a region segmentation according to the intensity variation along the vertical axis and a pure statistical technology for feature quantification. OCT images were first segmented in the axial direction in an automated manner according to intensity. Afterwards, a morphological analysis of the segmented OCT images was employed for quantifying the features that served for tissue classification. In this study, a PCA processing of the extracted features is accomplished to combine their discriminative power in a lower number of dimensions. Ready discrimination of gastrointestinal surgical specimens is attained demonstrating that the approach further surpasses the algorithms previously reported and is feasible for tissue classification in the clinical setting.

On the effect of response transformations in sequential parameter optimization.

PubMed

Wagner, Tobias; Wessing, Simon

2012-01-01

Parameter tuning of evolutionary algorithms (EAs) is attracting more and more interest. In particular, the sequential parameter optimization (SPO) framework for the model-assisted tuning of stochastic optimizers has resulted in established parameter tuning algorithms. In this paper, we enhance the SPO framework by introducing transformation steps before the response aggregation and before the actual modeling. Based on design-of-experiments techniques, we empirically analyze the effect of integrating different transformations. We show that in particular, a rank transformation of the responses provides significant improvements. A deeper analysis of the resulting models and additional experiments with adaptive procedures indicates that the rank and the Box-Cox transformation are able to improve the properties of the resultant distributions with respect to symmetry and normality of the residuals. Moreover, model-based effect plots document a higher discriminatory power obtained by the rank transformation.

Fast heap transform-based QR-decomposition of real and complex matrices: algorithms and codes

NASA Astrophysics Data System (ADS)

Grigoryan, Artyom M.

2015-03-01

In this paper, we describe a new look on the application of Givens rotations to the QR-decomposition problem, which is similar to the method of Householder transformations. We apply the concept of the discrete heap transform, or signal-induced unitary transforms which had been introduced by Grigoryan (2006) and used in signal and image processing. Both cases of real and complex nonsingular matrices are considered and examples of performing QR-decomposition of square matrices are given. The proposed method of QR-decomposition for the complex matrix is novel and differs from the known method of complex Givens rotation and is based on analytical equations for the heap transforms. Many examples illustrated the proposed heap transform method of QR-decomposition are given, algorithms are described in detail, and MATLAB-based codes are included.

PCA-LBG-based algorithms for VQ codebook generation

NASA Astrophysics Data System (ADS)

Tsai, Jinn-Tsong; Yang, Po-Yuan

2015-04-01

Vector quantisation (VQ) codebooks are generated by combining principal component analysis (PCA) algorithms with Linde-Buzo-Gray (LBG) algorithms. All training vectors are grouped according to the projected values of the principal components. The PCA-LBG-based algorithms include (1) PCA-LBG-Median, which selects the median vector of each group, (2) PCA-LBG-Centroid, which adopts the centroid vector of each group, and (3) PCA-LBG-Random, which randomly selects a vector of each group. The LBG algorithm finds a codebook based on the better vectors sent to an initial codebook by the PCA. The PCA performs an orthogonal transformation to convert a set of potentially correlated variables into a set of variables that are not linearly correlated. Because the orthogonal transformation efficiently distinguishes test image vectors, the proposed PCA-LBG-based algorithm is expected to outperform conventional algorithms in designing VQ codebooks. The experimental results confirm that the proposed PCA-LBG-based algorithms indeed obtain better results compared to existing methods reported in the literature.

A Rigid Image Registration Based on the Nonsubsampled Contourlet Transform and Genetic Algorithms

PubMed Central

Meskine, Fatiha; Chikr El Mezouar, Miloud; Taleb, Nasreddine

2010-01-01

Image registration is a fundamental task used in image processing to match two or more images taken at different times, from different sensors or from different viewpoints. The objective is to find in a huge search space of geometric transformations, an acceptable accurate solution in a reasonable time to provide better registered images. Exhaustive search is computationally expensive and the computational cost increases exponentially with the number of transformation parameters and the size of the data set. In this work, we present an efficient image registration algorithm that uses genetic algorithms within a multi-resolution framework based on the Non-Subsampled Contourlet Transform (NSCT). An adaptable genetic algorithm for registration is adopted in order to minimize the search space. This approach is used within a hybrid scheme applying the two techniques fitness sharing and elitism. Two NSCT based methods are proposed for registration. A comparative study is established between these methods and a wavelet based one. Because the NSCT is a shift-invariant multidirectional transform, the second method is adopted for its search speeding up property. Simulation results clearly show that both proposed techniques are really promising methods for image registration compared to the wavelet approach, while the second technique has led to the best performance results of all. Moreover, to demonstrate the effectiveness of these methods, these registration techniques have been successfully applied to register SPOT, IKONOS and Synthetic Aperture Radar (SAR) images. The algorithm has been shown to work perfectly well for multi-temporal satellite images as well, even in the presence of noise. PMID:22163672

A rigid image registration based on the nonsubsampled contourlet transform and genetic algorithms.

PubMed

Meskine, Fatiha; Chikr El Mezouar, Miloud; Taleb, Nasreddine

2010-01-01

Image registration is a fundamental task used in image processing to match two or more images taken at different times, from different sensors or from different viewpoints. The objective is to find in a huge search space of geometric transformations, an acceptable accurate solution in a reasonable time to provide better registered images. Exhaustive search is computationally expensive and the computational cost increases exponentially with the number of transformation parameters and the size of the data set. In this work, we present an efficient image registration algorithm that uses genetic algorithms within a multi-resolution framework based on the Non-Subsampled Contourlet Transform (NSCT). An adaptable genetic algorithm for registration is adopted in order to minimize the search space. This approach is used within a hybrid scheme applying the two techniques fitness sharing and elitism. Two NSCT based methods are proposed for registration. A comparative study is established between these methods and a wavelet based one. Because the NSCT is a shift-invariant multidirectional transform, the second method is adopted for its search speeding up property. Simulation results clearly show that both proposed techniques are really promising methods for image registration compared to the wavelet approach, while the second technique has led to the best performance results of all. Moreover, to demonstrate the effectiveness of these methods, these registration techniques have been successfully applied to register SPOT, IKONOS and Synthetic Aperture Radar (SAR) images. The algorithm has been shown to work perfectly well for multi-temporal satellite images as well, even in the presence of noise.

The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method

NASA Astrophysics Data System (ADS)

Karabacak, M.; Kurt, M.; Cinar, M.; Ayyappan, S.; Sudha, S.; Sundaraganesan, N.

In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of 3-aminobenzophenone (3-ABP) is presented. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the region of 400-4000 cm-1 and with Fourier Transform Raman spectrum in the region of 50-4000 cm-1. Complete vibrational assignments, analysis and correlation of the fundamental modes for the title compound were carried out. The vibrational harmonic frequencies were scaled using scale factor, yielding a good agreement between the experimentally recorded and the theoretically calculated values.

Research on autonomous identification of airport targets based on Gabor filtering and Radon transform

NASA Astrophysics Data System (ADS)

Yi, Juan; Du, Qingyu; Zhang, Hong jiang; Zhang, Yao lei

2017-11-01

Target recognition is a leading key technology in intelligent image processing and application development at present, with the enhancement of computer processing ability, autonomous target recognition algorithm, gradually improve intelligence, and showed good adaptability. Taking the airport target as the research object, analysis the airport layout characteristics, construction of knowledge model, Gabor filter and Radon transform based on the target recognition algorithm of independent design, image processing and feature extraction of the airport, the algorithm was verified, and achieved better recognition results.

Interior point techniques for LP and NLP

DOE Office of Scientific and Technical Information (OSTI.GOV)

Evtushenko, Y.

By using surjective mapping the initial constrained optimization problem is transformed to a problem in a new space with only equality constraints. For the numerical solution of the latter problem we use the generalized gradient-projection method and Newton`s method. After inverse transformation to the initial space we obtain the family of numerical methods for solving optimization problems with equality and inequality constraints. In the linear programming case after some simplification we obtain Dikin`s algorithm, affine scaling algorithm and generalized primal dual interior point linear programming algorithm.

Fast transform decoding of nonsystematic Reed-Solomon codes

NASA Technical Reports Server (NTRS)

Truong, T. K.; Cheung, K.-M.; Reed, I. S.; Shiozaki, A.

1989-01-01

A Reed-Solomon (RS) code is considered to be a special case of a redundant residue polynomial (RRP) code, and a fast transform decoding algorithm to correct both errors and erasures is presented. This decoding scheme is an improvement of the decoding algorithm for the RRP code suggested by Shiozaki and Nishida, and can be realized readily on very large scale integration chips.

Multiresolution image registration in digital x-ray angiography with intensity variation modeling.

PubMed

Nejati, Mansour; Pourghassem, Hossein

2014-02-01

Digital subtraction angiography (DSA) is a widely used technique for visualization of vessel anatomy in diagnosis and treatment. However, due to unavoidable patient motions, both externally and internally, the subtracted angiography images often suffer from motion artifacts that adversely affect the quality of the medical diagnosis. To cope with this problem and improve the quality of DSA images, registration algorithms are often employed before subtraction. In this paper, a novel elastic registration algorithm for registration of digital X-ray angiography images, particularly for the coronary location, is proposed. This algorithm includes a multiresolution search strategy in which a global transformation is calculated iteratively based on local search in coarse and fine sub-image blocks. The local searches are accomplished in a differential multiscale framework which allows us to capture both large and small scale transformations. The local registration transformation also explicitly accounts for local variations in the image intensities which incorporated into our model as a change of local contrast and brightness. These local transformations are then smoothly interpolated using thin-plate spline interpolation function to obtain the global model. Experimental results with several clinical datasets demonstrate the effectiveness of our algorithm in motion artifact reduction.

Quantum computation and analysis of Wigner and Husimi functions: toward a quantum image treatment.

PubMed

Terraneo, M; Georgeot, B; Shepelyansky, D L

2005-06-01

We study the efficiency of quantum algorithms which aim at obtaining phase-space distribution functions of quantum systems. Wigner and Husimi functions are considered. Different quantum algorithms are envisioned to build these functions, and compared with the classical computation. Different procedures to extract more efficiently information from the final wave function of these algorithms are studied, including coarse-grained measurements, amplitude amplification, and measure of wavelet-transformed wave function. The algorithms are analyzed and numerically tested on a complex quantum system showing different behavior depending on parameters: namely, the kicked rotator. The results for the Wigner function show in particular that the use of the quantum wavelet transform gives a polynomial gain over classical computation. For the Husimi distribution, the gain is much larger than for the Wigner function and is larger with the help of amplitude amplification and wavelet transforms. We discuss the generalization of these results to the simulation of other quantum systems. We also apply the same set of techniques to the analysis of real images. The results show that the use of the quantum wavelet transform allows one to lower dramatically the number of measurements needed, but at the cost of a large loss of information.

Atmospheric transformation of multispectral remote sensor data. [Great Lakes

NASA Technical Reports Server (NTRS)

Turner, R. E. (Principal Investigator)

1977-01-01

The author has identified the following significant results. The effects of earth's atmosphere were accounted for, and a simple algorithm, based upon a radiative transfer model, was developed to determine the radiance at earth's surface free of atmospheric effects. Acutal multispectral remote sensor data for Lake Erie and associated optical thickness data were used to demonstrate the effectiveness of the atmospheric transformation algorithm. The basic transformation was general in nature and could be applied to the large scale processing of multispectral aircraft or satellite remote sensor data.

Quantifying parameter uncertainty in stochastic models using the Box Cox transformation

NASA Astrophysics Data System (ADS)

Thyer, Mark; Kuczera, George; Wang, Q. J.

2002-08-01

The Box-Cox transformation is widely used to transform hydrological data to make it approximately Gaussian. Bayesian evaluation of parameter uncertainty in stochastic models using the Box-Cox transformation is hindered by the fact that there is no analytical solution for the posterior distribution. However, the Markov chain Monte Carlo method known as the Metropolis algorithm can be used to simulate the posterior distribution. This method properly accounts for the nonnegativity constraint implicit in the Box-Cox transformation. Nonetheless, a case study using the AR(1) model uncovered a practical problem with the implementation of the Metropolis algorithm. The use of a multivariate Gaussian jump distribution resulted in unacceptable convergence behaviour. This was rectified by developing suitable parameter transformations for the mean and variance of the AR(1) process to remove the strong nonlinear dependencies with the Box-Cox transformation parameter. Applying this methodology to the Sydney annual rainfall data and the Burdekin River annual runoff data illustrates the efficacy of these parameter transformations and demonstrate the value of quantifying parameter uncertainty.

The whole number axis integer linear transformation reversible information hiding algorithm on wavelet domain

NASA Astrophysics Data System (ADS)

Jiang, Zhuo; Xie, Chengjun

2013-12-01

This paper improved the algorithm of reversible integer linear transform on finite interval [0,255], which can realize reversible integer linear transform in whole number axis shielding data LSB (least significant bit). Firstly, this method use integer wavelet transformation based on lifting scheme to transform the original image, and select the transformed high frequency areas as information hiding area, meanwhile transform the high frequency coefficients blocks in integer linear way and embed the secret information in LSB of each coefficient, then information hiding by embedding the opposite steps. To extract data bits and recover the host image, a similar reverse procedure can be conducted, and the original host image can be lossless recovered. The simulation experimental results show that this method has good secrecy and concealment, after conducted the CDF (m, n) and DD (m, n) series of wavelet transformed. This method can be applied to information security domain, such as medicine, law and military.

MEMS-based sensing and algorithm development for fall detection and gait analysis

NASA Astrophysics Data System (ADS)

Gupta, Piyush; Ramirez, Gabriel; Lie, Donald Y. C.; Dallas, Tim; Banister, Ron E.; Dentino, Andrew

2010-02-01

Falls by the elderly are highly detrimental to health, frequently resulting in injury, high medical costs, and even death. Using a MEMS-based sensing system, algorithms are being developed for detecting falls and monitoring the gait of elderly and disabled persons. In this study, wireless sensors utilize Zigbee protocols were incorporated into planar shoe insoles and a waist mounted device. The insole contains four sensors to measure pressure applied by the foot. A MEMS based tri-axial accelerometer is embedded in the insert and a second one is utilized by the waist mounted device. The primary fall detection algorithm is derived from the waist accelerometer. The differential acceleration is calculated from samples received in 1.5s time intervals. This differential acceleration provides the quantification via an energy index. From this index one may ascertain different gait and identify fall events. Once a pre-determined index threshold is exceeded, the algorithm will classify an event as a fall or a stumble. The secondary algorithm is derived from frequency analysis techniques. The analysis consists of wavelet transforms conducted on the waist accelerometer data. The insole pressure data is then used to underline discrepancies in the transforms, providing more accurate data for classifying gait and/or detecting falls. The range of the transform amplitude in the fourth iteration of a Daubechies-6 transform was found sufficient to detect and classify fall events.

Sorting genomes by reciprocal translocations, insertions, and deletions.

PubMed

Qi, Xingqin; Li, Guojun; Li, Shuguang; Xu, Ying

2010-01-01

The problem of sorting by reciprocal translocations (abbreviated as SBT) arises from the field of comparative genomics, which is to find a shortest sequence of reciprocal translocations that transforms one genome Pi into another genome Gamma, with the restriction that Pi and Gamma contain the same genes. SBT has been proved to be polynomial-time solvable, and several polynomial algorithms have been developed. In this paper, we show how to extend Bergeron's SBT algorithm to include insertions and deletions, allowing to compare genomes containing different genes. In particular, if the gene set of Pi is a subset (or superset, respectively) of the gene set of Gamma, we present an approximation algorithm for transforming Pi into Gamma by reciprocal translocations and deletions (insertions, respectively), providing a sorting sequence with length at most OPT + 2, where OPT is the minimum number of translocations and deletions (insertions, respectively) needed to transform Pi into Gamma; if Pi and Gamma have different genes but not containing each other, we give a heuristic to transform Pi into Gamma by a shortest sequence of reciprocal translocations, insertions, and deletions, with bounds for the length of the sorting sequence it outputs. At a conceptual level, there is some similarity between our algorithm and the algorithm developed by El Mabrouk which is used to sort two chromosomes with different gene contents by reversals, insertions, and deletions.

Partial discharge localization in power transformers based on the sequential quadratic programming-genetic algorithm adopting acoustic emission techniques

NASA Astrophysics Data System (ADS)

Liu, Hua-Long; Liu, Hua-Dong

2014-10-01

Partial discharge (PD) in power transformers is one of the prime reasons resulting in insulation degradation and power faults. Hence, it is of great importance to study the techniques of the detection and localization of PD in theory and practice. The detection and localization of PD employing acoustic emission (AE) techniques, as a kind of non-destructive testing, plus due to the advantages of powerful capability of locating and high precision, have been paid more and more attention. The localization algorithm is the key factor to decide the localization accuracy in AE localization of PD. Many kinds of localization algorithms exist for the PD source localization adopting AE techniques including intelligent and non-intelligent algorithms. However, the existed algorithms possess some defects such as the premature convergence phenomenon, poor local optimization ability and unsuitability for the field applications. To overcome the poor local optimization ability and easily caused premature convergence phenomenon of the fundamental genetic algorithm (GA), a new kind of improved GA is proposed, namely the sequence quadratic programming-genetic algorithm (SQP-GA). For the hybrid optimization algorithm, SQP-GA, the sequence quadratic programming (SQP) algorithm which is used as a basic operator is integrated into the fundamental GA, so the local searching ability of the fundamental GA is improved effectively and the premature convergence phenomenon is overcome. Experimental results of the numerical simulations of benchmark functions show that the hybrid optimization algorithm, SQP-GA, is better than the fundamental GA in the convergence speed and optimization precision, and the proposed algorithm in this paper has outstanding optimization effect. At the same time, the presented SQP-GA in the paper is applied to solve the ultrasonic localization problem of PD in transformers, then the ultrasonic localization method of PD in transformers based on the SQP-GA is proposed. And localization results based on the SQP-GA are compared with some algorithms such as the GA, some other intelligent and non-intelligent algorithms. The results of calculating examples both stimulated and spot experiments demonstrate that the localization method based on the SQP-GA can effectively prevent the results from getting trapped into the local optimum values, and the localization method is of great feasibility and very suitable for the field applications, and the precision of localization is enhanced, and the effectiveness of localization is ideal and satisfactory.

A simple suboptimal least-squares algorithm for attitude determination with multiple sensors

NASA Technical Reports Server (NTRS)

Brozenec, Thomas F.; Bender, Douglas J.

1994-01-01

Three-axis attitude determination is equivalent to finding a coordinate transformation matrix which transforms a set of reference vectors fixed in inertial space to a set of measurement vectors fixed in the spacecraft. The attitude determination problem can be expressed as a constrained optimization problem. The constraint is that a coordinate transformation matrix must be proper, real, and orthogonal. A transformation matrix can be thought of as optimal in the least-squares sense if it maps the measurement vectors to the reference vectors with minimal 2-norm errors and meets the above constraint. This constrained optimization problem is known as Wahba's problem. Several algorithms which solve Wahba's problem exactly have been developed and used. These algorithms, while steadily improving, are all rather complicated. Furthermore, they involve such numerically unstable or sensitive operations as matrix determinant, matrix adjoint, and Newton-Raphson iterations. This paper describes an algorithm which minimizes Wahba's loss function, but without the constraint. When the constraint is ignored, the problem can be solved by a straightforward, numerically stable least-squares algorithm such as QR decomposition. Even though the algorithm does not explicitly take the constraint into account, it still yields a nearly orthogonal matrix for most practical cases; orthogonality only becomes corrupted when the sensor measurements are very noisy, on the same order of magnitude as the attitude rotations. The algorithm can be simplified if the attitude rotations are small enough so that the approximation sin(theta) approximately equals theta holds. We then compare the computational requirements for several well-known algorithms. For the general large-angle case, the QR least-squares algorithm is competitive with all other know algorithms and faster than most. If attitude rotations are small, the least-squares algorithm can be modified to run faster, and this modified algorithm is faster than all but a similarly specialized version of the QUEST algorithm. We also introduce a novel measurement averaging technique which reduces the n-measurement case to the two measurement case for our particular application, a star tracker and earth sensor mounted on an earth-pointed geosynchronous communications satellite. Using this technique, many n-measurement problems reduce to less than or equal to 3 measurements; this reduces the amount of required calculation without significant degradation in accuracy. Finally, we present the results of some tests which compare the least-squares algorithm with the QUEST and FOAM algorithms in the two-measurement case. For our example case, all three algorithms performed with similar accuracy.

Skeletonization with hollow detection on gray image by gray weighted distance transform

NASA Astrophysics Data System (ADS)

Bhattacharya, Prabir; Qian, Kai; Cao, Siqi; Qian, Yi

1998-10-01

A skeletonization algorithm that could be used to process non-uniformly distributed gray-scale images with hollows was presented. This algorithm is based on the Gray Weighted Distance Transformation. The process includes a preliminary phase of investigation in the hollows in the gray-scale image, whether these hollows are considered as topological constraints for the skeleton structure depending on their statistically significant depth. We then extract the resulting skeleton that has certain meaningful information for understanding the object in the image. This improved algorithm can overcome the possible misinterpretation of some complicated images in the extracted skeleton, especially in images with asymmetric hollows and asymmetric features. This algorithm can be executed on a parallel machine as all the operations are executed in local. Some examples are discussed to illustrate the algorithm.

Wavelet compression techniques for hyperspectral data

NASA Technical Reports Server (NTRS)

Evans, Bruce; Ringer, Brian; Yeates, Mathew

1994-01-01

Hyperspectral sensors are electro-optic sensors which typically operate in visible and near infrared bands. Their characteristic property is the ability to resolve a relatively large number (i.e., tens to hundreds) of contiguous spectral bands to produce a detailed profile of the electromagnetic spectrum. In contrast, multispectral sensors measure relatively few non-contiguous spectral bands. Like multispectral sensors, hyperspectral sensors are often also imaging sensors, measuring spectra over an array of spatial resolution cells. The data produced may thus be viewed as a three dimensional array of samples in which two dimensions correspond to spatial position and the third to wavelength. Because they multiply the already large storage/transmission bandwidth requirements of conventional digital images, hyperspectral sensors generate formidable torrents of data. Their fine spectral resolution typically results in high redundancy in the spectral dimension, so that hyperspectral data sets are excellent candidates for compression. Although there have been a number of studies of compression algorithms for multispectral data, we are not aware of any published results for hyperspectral data. Three algorithms for hyperspectral data compression are compared. They were selected as representatives of three major approaches for extending conventional lossy image compression techniques to hyperspectral data. The simplest approach treats the data as an ensemble of images and compresses each image independently, ignoring the correlation between spectral bands. The second approach transforms the data to decorrelate the spectral bands, and then compresses the transformed data as a set of independent images. The third approach directly generalizes two-dimensional transform coding by applying a three-dimensional transform as part of the usual transform-quantize-entropy code procedure. The algorithms studied all use the discrete wavelet transform. In the first two cases, a wavelet transform coder was used for the two-dimensional compression. The third case used a three dimensional extension of this same algorithm.

A comparison of VLSI architectures for time and transform domain decoding of Reed-Solomon codes

NASA Technical Reports Server (NTRS)

Hsu, I. S.; Truong, T. K.; Deutsch, L. J.; Satorius, E. H.; Reed, I. S.

1988-01-01

It is well known that the Euclidean algorithm or its equivalent, continued fractions, can be used to find the error locator polynomial needed to decode a Reed-Solomon (RS) code. It is shown that this algorithm can be used for both time and transform domain decoding by replacing its initial conditions with the Forney syndromes and the erasure locator polynomial. By this means both the errata locator polynomial and the errate evaluator polynomial can be obtained with the Euclidean algorithm. With these ideas, both time and transform domain Reed-Solomon decoders for correcting errors and erasures are simplified and compared. As a consequence, the architectures of Reed-Solomon decoders for correcting both errors and erasures can be made more modular, regular, simple, and naturally suitable for VLSI implementation.

New correction procedures for the fast field program which extend its range

NASA Technical Reports Server (NTRS)

West, M.; Sack, R. A.

1990-01-01

A fast field program (FFP) algorithm was developed based on the method of Lee et al., for the prediction of sound pressure level from low frequency, high intensity sources. In order to permit accurate predictions at distances greater than 2 km, new correction procedures have had to be included in the algorithm. Certain functions, whose Hankel transforms can be determined analytically, are subtracted from the depth dependent Green's function. The distance response is then obtained as the sum of these transforms and the Fast Fourier Transformation (FFT) of the residual k dependent function. One procedure, which permits the elimination of most complex exponentials, has allowed significant changes in the structure of the FFP algorithm, which has resulted in a substantial reduction in computation time.

Improving the efficiency of molecular replacement by utilizing a new iterative transform phasing algorithm

DOE Office of Scientific and Technical Information (OSTI.GOV)

He, Hongxing; Fang, Hengrui; Miller, Mitchell D.

2016-07-15

An iterative transform algorithm is proposed to improve the conventional molecular-replacement method for solving the phase problem in X-ray crystallography. Several examples of successful trial calculations carried out with real diffraction data are presented. An iterative transform method proposed previously for direct phasing of high-solvent-content protein crystals is employed for enhancing the molecular-replacement (MR) algorithm in protein crystallography. Target structures that are resistant to conventional MR due to insufficient similarity between the template and target structures might be tractable with this modified phasing method. Trial calculations involving three different structures are described to test and illustrate the methodology. The relationshipmore » of the approach to PHENIX Phaser-MR and MR-Rosetta is discussed.« less

Implementation of a Localization System for Sensor Networks

DTIC Science & Technology

2006-05-18

its N-point DFT is mathematically formulated as X[k] = N−1∑ n=0 x[n] W nkN , k = 0, 1, . . . , N − 1 (7.1) W knN = e −j(2π/N)kn (7.2) There are two...distributed ad-hoc wireless sensor networks. In Int. Conf. on Acoustics, Speech , and Signal Proc. (ICASSP), pages 2037 – 2040, Salt Lake City, UT. [18] J...Stability of recursive qrd-ls algorithms using finite- precision systolic array implementation. IEEE Trans. on Acoustics, Speech , and Signal Proc., 37(5

Nonlocal kinetic energy functionals by functional integration.

PubMed

Mi, Wenhui; Genova, Alessandro; Pavanello, Michele

2018-05-14

Since the seminal studies of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the toughest functional to approximate is the noninteracting kinetic energy, T s [ρ], the subject of this work. The typical paradigm is to first approximate the energy functional and then take its functional derivative, δT s [ρ]δρ(r), yielding a potential that can be used in orbital-free DFT or subsystem DFT simulations. Here, this paradigm is challenged by constructing the potential from the second-functional derivative via functional integration. A new nonlocal functional for T s [ρ] is prescribed [which we dub Mi-Genova-Pavanello (MGP)] having a density independent kernel. MGP is constructed to satisfy three exact conditions: (1) a nonzero "Kinetic electron" arising from a nonzero exchange hole; (2) the second functional derivative must reduce to the inverse Lindhard function in the limit of homogenous densities; (3) the potential is derived from functional integration of the second functional derivative. Pilot calculations show that MGP is capable of reproducing accurate equilibrium volumes, bulk moduli, total energy, and electron densities for metallic (body-centered cubic, face-centered cubic) and semiconducting (crystal diamond) phases of silicon as well as of III-V semiconductors. The MGP functional is found to be numerically stable typically reaching self-consistency within 12 iterations of a truncated Newton minimization algorithm. MGP's computational cost and memory requirements are low and comparable to the Wang-Teter nonlocal functional or any generalized gradient approximation functional.

Nonlocal kinetic energy functionals by functional integration

NASA Astrophysics Data System (ADS)

Mi, Wenhui; Genova, Alessandro; Pavanello, Michele

2018-05-01

Since the seminal studies of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the toughest functional to approximate is the noninteracting kinetic energy, Ts[ρ], the subject of this work. The typical paradigm is to first approximate the energy functional and then take its functional derivative, δ/Ts[ρ ] δ ρ (r ) , yielding a potential that can be used in orbital-free DFT or subsystem DFT simulations. Here, this paradigm is challenged by constructing the potential from the second-functional derivative via functional integration. A new nonlocal functional for Ts[ρ] is prescribed [which we dub Mi-Genova-Pavanello (MGP)] having a density independent kernel. MGP is constructed to satisfy three exact conditions: (1) a nonzero "Kinetic electron" arising from a nonzero exchange hole; (2) the second functional derivative must reduce to the inverse Lindhard function in the limit of homogenous densities; (3) the potential is derived from functional integration of the second functional derivative. Pilot calculations show that MGP is capable of reproducing accurate equilibrium volumes, bulk moduli, total energy, and electron densities for metallic (body-centered cubic, face-centered cubic) and semiconducting (crystal diamond) phases of silicon as well as of III-V semiconductors. The MGP functional is found to be numerically stable typically reaching self-consistency within 12 iterations of a truncated Newton minimization algorithm. MGP's computational cost and memory requirements are low and comparable to the Wang-Teter nonlocal functional or any generalized gradient approximation functional.

Iterative-Transform Phase Retrieval Using Adaptive Diversity

NASA Technical Reports Server (NTRS)

Dean, Bruce H.

2007-01-01

A phase-diverse iterative-transform phase-retrieval algorithm enables high spatial-frequency, high-dynamic-range, image-based wavefront sensing. [The terms phase-diverse, phase retrieval, image-based, and wavefront sensing are defined in the first of the two immediately preceding articles, Broadband Phase Retrieval for Image-Based Wavefront Sensing (GSC-14899-1).] As described below, no prior phase-retrieval algorithm has offered both high dynamic range and the capability to recover high spatial-frequency components. Each of the previously developed image-based phase-retrieval techniques can be classified into one of two categories: iterative transform or parametric. Among the modifications of the original iterative-transform approach has been the introduction of a defocus diversity function (also defined in the cited companion article). Modifications of the original parametric approach have included minimizing alternative objective functions as well as implementing a variety of nonlinear optimization methods. The iterative-transform approach offers the advantage of ability to recover low, middle, and high spatial frequencies, but has disadvantage of having a limited dynamic range to one wavelength or less. In contrast, parametric phase retrieval offers the advantage of high dynamic range, but is poorly suited for recovering higher spatial frequency aberrations. The present phase-diverse iterative transform phase-retrieval algorithm offers both the high-spatial-frequency capability of the iterative-transform approach and the high dynamic range of parametric phase-recovery techniques. In implementation, this is a focus-diverse iterative-transform phaseretrieval algorithm that incorporates an adaptive diversity function, which makes it possible to avoid phase unwrapping while preserving high-spatial-frequency recovery. The algorithm includes an inner and an outer loop (see figure). An initial estimate of phase is used to start the algorithm on the inner loop, wherein multiple intensity images are processed, each using a different defocus value. The processing is done by an iterative-transform method, yielding individual phase estimates corresponding to each image of the defocus-diversity data set. These individual phase estimates are combined in a weighted average to form a new phase estimate, which serves as the initial phase estimate for either the next iteration of the iterative-transform method or, if the maximum number of iterations has been reached, for the next several steps, which constitute the outerloop portion of the algorithm. The details of the next several steps must be omitted here for the sake of brevity. The overall effect of these steps is to adaptively update the diversity defocus values according to recovery of global defocus in the phase estimate. Aberration recovery varies with differing amounts as the amount of diversity defocus is updated in each image; thus, feedback is incorporated into the recovery process. This process is iterated until the global defocus error is driven to zero during the recovery process. The amplitude of aberration may far exceed one wavelength after completion of the inner-loop portion of the algorithm, and the classical iterative transform method does not, by itself, enable recovery of multi-wavelength aberrations. Hence, in the absence of a means of off-loading the multi-wavelength portion of the aberration, the algorithm would produce a wrapped phase map. However, a special aberration-fitting procedure can be applied to the wrapped phase data to transfer at least some portion of the multi-wavelength aberration to the diversity function, wherein the data are treated as known phase values. In this way, a multiwavelength aberration can be recovered incrementally by successively applying the aberration-fitting procedure to intermediate wrapped phase maps. During recovery, as more of the aberration is transferred to the diversity function following successive iterations around the ter loop, the estimated phase ceases to wrap in places where the aberration values become incorporated as part of the diversity function. As a result, as the aberration content is transferred to the diversity function, the phase estimate resembles that of a reference flat.

Parallel and pipeline computation of fast unitary transforms

NASA Technical Reports Server (NTRS)

Fino, B. J.; Algazi, V. R.

1975-01-01

The letter discusses the parallel and pipeline organization of fast-unitary-transform algorithms such as the fast Fourier transform, and points out the efficiency of a combined parallel-pipeline processor of a transform such as the Haar transform, in which (2 to the n-th power) -1 hardware 'butterflies' generate a transform of order 2 to the n-th power every computation cycle.

Improved target detection algorithm using Fukunaga-Koontz transform and distance classifier correlation filter

NASA Astrophysics Data System (ADS)

Bal, A.; Alam, M. S.; Aslan, M. S.

2006-05-01

Often sensor ego-motion or fast target movement causes the target to temporarily go out of the field-of-view leading to reappearing target detection problem in target tracking applications. Since the target goes out of the current frame and reenters at a later frame, the reentering location and variations in rotation, scale, and other 3D orientations of the target are not known thus complicating the detection algorithm has been developed using Fukunaga-Koontz Transform (FKT) and distance classifier correlation filter (DCCF). The detection algorithm uses target and background information, extracted from training samples, to detect possible candidate target images. The detected candidate target images are then introduced into the second algorithm, DCCF, called clutter rejection module, to determine the target coordinates are detected and tracking algorithm is initiated. The performance of the proposed FKT-DCCF based target detection algorithm has been tested using real-world forward looking infrared (FLIR) video sequences.

Diffeomorphic demons: efficient non-parametric image registration.

PubMed

Vercauteren, Tom; Pennec, Xavier; Perchant, Aymeric; Ayache, Nicholas

2009-03-01

We propose an efficient non-parametric diffeomorphic image registration algorithm based on Thirion's demons algorithm. In the first part of this paper, we show that Thirion's demons algorithm can be seen as an optimization procedure on the entire space of displacement fields. We provide strong theoretical roots to the different variants of Thirion's demons algorithm. This analysis predicts a theoretical advantage for the symmetric forces variant of the demons algorithm. We show on controlled experiments that this advantage is confirmed in practice and yields a faster convergence. In the second part of this paper, we adapt the optimization procedure underlying the demons algorithm to a space of diffeomorphic transformations. In contrast to many diffeomorphic registration algorithms, our solution is computationally efficient since in practice it only replaces an addition of displacement fields by a few compositions. Our experiments show that in addition to being diffeomorphic, our algorithm provides results that are similar to the ones from the demons algorithm but with transformations that are much smoother and closer to the gold standard, available in controlled experiments, in terms of Jacobians.

3-Dimensional stereo implementation of photoacoustic imaging based on a new image reconstruction algorithm without using discrete Fourier transform

NASA Astrophysics Data System (ADS)

Ham, Woonchul; Song, Chulgyu

2017-05-01

In this paper, we propose a new three-dimensional stereo image reconstruction algorithm for a photoacoustic medical imaging system. We also introduce and discuss a new theoretical algorithm by using the physical concept of Radon transform. The main key concept of proposed theoretical algorithm is to evaluate the existence possibility of the acoustic source within a searching region by using the geometric distance between each sensor element of acoustic detector and the corresponding searching region denoted by grid. We derive the mathematical equation for the magnitude of the existence possibility which can be used for implementing a new proposed algorithm. We handle and derive mathematical equations of proposed algorithm for the one-dimensional sensing array case as well as two dimensional sensing array case too. A mathematical k-wave simulation data are used for comparing the image quality of the proposed algorithm with that of general conventional algorithm in which the FFT should be necessarily used. From the k-wave Matlab simulation results, we can prove the effectiveness of the proposed reconstruction algorithm.

Detection of broken rotor bar faults in induction motor at low load using neural network.

PubMed

Bessam, B; Menacer, A; Boumehraz, M; Cherif, H

2016-09-01

The knowledge of the broken rotor bars characteristic frequencies and amplitudes has a great importance for all related diagnostic methods. The monitoring of motor faults requires a high resolution spectrum to separate different frequency components. The Discrete Fourier Transform (DFT) has been widely used to achieve these requirements. However, at low slip this technique cannot give good results. As a solution for these problems, this paper proposes an efficient technique based on a neural network approach and Hilbert transform (HT) for broken rotor bar diagnosis in induction machines at low load. The Hilbert transform is used to extract the stator current envelope (SCE). Two features are selected from the (SCE) spectrum (the amplitude and frequency of the harmonic). These features will be used as input for neural network. The results obtained are astonishing and it is capable to detect the correct number of broken rotor bars under different load conditions. Copyright © 2016 ISA. Published by Elsevier Ltd. All rights reserved.

New fast DCT algorithms based on Loeffler's factorization

NASA Astrophysics Data System (ADS)

Hong, Yoon Mi; Kim, Il-Koo; Lee, Tammy; Cheon, Min-Su; Alshina, Elena; Han, Woo-Jin; Park, Jeong-Hoon

2012-10-01

This paper proposes a new 32-point fast discrete cosine transform (DCT) algorithm based on the Loeffler's 16-point transform. Fast integer realizations of 16-point and 32-point transforms are also provided based on the proposed transform. For the recent development of High Efficiency Video Coding (HEVC), simplified quanti-zation and de-quantization process are proposed. Three different forms of implementation with the essentially same performance, namely matrix multiplication, partial butterfly, and full factorization can be chosen accord-ing to the given platform. In terms of the number of multiplications required for the realization, our proposed full-factorization is 3~4 times faster than a partial butterfly, and about 10 times faster than direct matrix multiplication.

Evaluation of a transfinite element numerical solution method for nonlinear heat transfer problems

NASA Technical Reports Server (NTRS)

Cerro, J. A.; Scotti, S. J.

1991-01-01

Laplace transform techniques have been widely used to solve linear, transient field problems. A transform-based algorithm enables calculation of the response at selected times of interest without the need for stepping in time as required by conventional time integration schemes. The elimination of time stepping can substantially reduce computer time when transform techniques are implemented in a numerical finite element program. The coupling of transform techniques with spatial discretization techniques such as the finite element method has resulted in what are known as transfinite element methods. Recently attempts have been made to extend the transfinite element method to solve nonlinear, transient field problems. This paper examines the theoretical basis and numerical implementation of one such algorithm, applied to nonlinear heat transfer problems. The problem is linearized and solved by requiring a numerical iteration at selected times of interest. While shown to be acceptable for weakly nonlinear problems, this algorithm is ineffective as a general nonlinear solution method.

Iris Location Algorithm Based on the CANNY Operator and Gradient Hough Transform

NASA Astrophysics Data System (ADS)

Zhong, L. H.; Meng, K.; Wang, Y.; Dai, Z. Q.; Li, S.

2017-12-01

In the iris recognition system, the accuracy of the localization of the inner and outer edges of the iris directly affects the performance of the recognition system, so iris localization has important research meaning. Our iris data contain eyelid, eyelashes, light spot and other noise, even the gray transformation of the images is not obvious, so the general methods of iris location are unable to realize the iris location. The method of the iris location based on Canny operator and gradient Hough transform is proposed. Firstly, the images are pre-processed; then, calculating the gradient information of images, the inner and outer edges of iris are coarse positioned using Canny operator; finally, according to the gradient Hough transform to realize precise localization of the inner and outer edge of iris. The experimental results show that our algorithm can achieve the localization of the inner and outer edges of the iris well, and the algorithm has strong anti-interference ability, can greatly reduce the location time and has higher accuracy and stability.

A novel hybrid algorithm for the design of the phase diffractive optical elements for beam shaping

NASA Astrophysics Data System (ADS)

Jiang, Wenbo; Wang, Jun; Dong, Xiucheng

2013-02-01

In this paper, a novel hybrid algorithm for the design of a phase diffractive optical elements (PDOE) is proposed. It combines the genetic algorithm (GA) with the transformable scale BFGS (Broyden, Fletcher, Goldfarb, Shanno) algorithm, the penalty function was used in the cost function definition. The novel hybrid algorithm has the global merits of the genetic algorithm as well as the local improvement capabilities of the transformable scale BFGS algorithm. We designed the PDOE using the conventional simulated annealing algorithm and the novel hybrid algorithm. To compare the performance of two algorithms, three indexes of the diffractive efficiency, uniformity error and the signal-to-noise ratio are considered in numerical simulation. The results show that the novel hybrid algorithm has good convergence property and good stability. As an application example, the PDOE was used for the Gaussian beam shaping; high diffractive efficiency, low uniformity error and high signal-to-noise were obtained. The PDOE can be used for high quality beam shaping such as inertial confinement fusion (ICF), excimer laser lithography, fiber coupling laser diode array, laser welding, etc. It shows wide application value.

Architecture for time or transform domain decoding of reed-solomon codes

NASA Technical Reports Server (NTRS)

Hsu, In-Shek (Inventor); Truong, Trieu-Kie (Inventor); Deutsch, Leslie J. (Inventor); Shao, Howard M. (Inventor)

1989-01-01

Two pipeline (255,233) RS decoders, one a time domain decoder and the other a transform domain decoder, use the same first part to develop an errata locator polynomial .tau.(x), and an errata evaluator polynominal A(x). Both the time domain decoder and transform domain decoder have a modified GCD that uses an input multiplexer and an output demultiplexer to reduce the number of GCD cells required. The time domain decoder uses a Chien search and polynomial evaluator on the GCD outputs .tau.(x) and A(x), for the final decoding steps, while the transform domain decoder uses a transform error pattern algorithm operating on .tau.(x) and the initial syndrome computation S(x), followed by an inverse transform algorithm in sequence for the final decoding steps prior to adding the received RS coded message to produce a decoded output message.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory

NASA Astrophysics Data System (ADS)

Govindasamy, P.; Gunasekaran, S.; Ramkumaar, G. R.

2014-09-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator’s strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: a density functional theory.

PubMed

Govindasamy, P; Gunasekaran, S; Ramkumaar, G R

2014-09-15

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm(-1) and 4000-50 cm(-1) respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

Aging Oxidation Reactions on Atmospheric Black Carbon by OH Radicals. A Theoretical Modeling Study.

PubMed

Rojas, Laura; Peraza, Alexander; Ruette, Fernando

2015-12-31

Aging processes of black carbon (BC) particles require knowledge of their chemical reactivities, which have impact on cloud condensation nuclei (CCN) activities, radiant properties and health problems related to air pollutions. In the present work, interactions between several OH radicals with BC (modeled with a coronene molecule) were calculated by using DFT and PM6 codes as described by Mysak et al. Water interaction with BC was also included. Results show that OH radical adsorption is preferred on border sites, independent of the theoretical method employed. Potential energy curves using DFT(TPSS-D3) approach for OH chemisorption showed small-energy barriers, as reported in previous work with PM6. A dipole moment has been created, and the hydrophobic coronene surface is transformed to hydrophilic after the first OH chemisorption. Several stages were found in the BC aging by OH radicals, thus (a) Hydroxylation of coronene by several OH radical would lead to H abstractions directly from the substrate. (b) Abstraction of H from adsorbed OH (at the border sites) drives a C-C bond breaking and the formation of carboxyl groups. (c) Hydrogen abstraction from carboxyl group produces decarboxylation (CO2 plus water) as experimentally obtained. Potential energy curves of one of the reactive path were calculated with the PM6 method. The formation of products was confirmed using DFT. Coronene interaction with O2 was also considered to have a realistic atmospheric environment.

Phase Transitions of MgO Along the Hugoniot (Invited)

NASA Astrophysics Data System (ADS)

Root, S.; Shulenburger, L.; Lemke, R. W.; Cochrane, K. R.; Mattsson, T. R.

2013-12-01

The formation of terrestrial planets and planetary structure has become of great interest because of recent exoplanet discoveries of super earths. MgO is a major constituent of Earth's mantle, the rocky cores of gas giants such as Jupiter, and likely constitutes the interiors of many exoplanets. The high pressure - high temperature behavior of MgO directly affects equation of state models for planetary structure and formation. In this work, we examine single crystal MgO under shock compression utilizing experimental and density functional theory (DFT) methods to determine phase transformations along the Hugoniot. We perform plate impact experiments using Sandia's Z - facility on MgO up to 11.6 Mbar. The plate impact experiments generate highly accurate Hugoniot state data. The experimental results show the B1 - B2 solid - solid phase transition occurs near 4 Mbar on the Hugoniot. The solid - liquid transition is determined to be near 7 Mbar with a large region of B2-liquid coexistence. Using DFT methods, we also determine melt along the B1 and B2 solid phase boundaries as well as along the Hugoniot. The combined experimental and DFT results have determined the phase boundaries along the Hugoniot, which can be implemented into new planetary and EOS models. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Securities Administration under Contract No. DE-AC04-94AL85000.

Study on structure, vibrational analysis and molecular characteristics of some halogen substituted azido-phenylethanones using FTIR spectra and DFT

NASA Astrophysics Data System (ADS)

Prashanth, J.; Reddy, Byru Venkatram

2018-03-01

The Fourier transform infrared (FTIR) spectra of organic compounds 4-fluoro-2-azido-1-phenylethanone (FAP), 4-chloro-2-azido-1-phenylethanone (CAP) and 4-bromo-2-azido-1-phenylethanone (BAP) have been recorded in the region 4000-400 cm-1. The optimized molecular structure for global minimum energy of the titled molecules is determined by evaluating torsional potentials as a function of rotation angle about free rotation bonds among the substituent groups subjecting them to DFT employing B3LYP functional with 6-311++G (d,p) basis set. The vibrational frequencies along with infrared intensities are computed by SQM procedure. The rms error between observed and calculated frequencies is found to be 9.27, 8.17 and 7.95 cm-1 for FAP, CAP and BAP, respectively which shows good agreement between experimental and scaled values of calculated frequencies obtained by DFT. The vibrational assignments of all the fundamental bands of each molecule are made unambiguously using PED and eigen vectors obtained in the computations. The computed values of dipole moment, polarizability and hyperpolarizability indicate that the titled molecules exhibit NLO behaviour and hence may be considered for potential applicants for the development of NLO materials. HOMO and LUMO energies evaluated in the study demonstrate chemical stability of the molecules. NBO analysis is made to study the stability of the molecules arising from hyper conjugative interactions and charge delocalization. The molecular electrostatic surface potential (MESP) and thermodynamic parameters are also evaluated.

Nonuniformity correction for an infrared focal plane array based on diamond search block matching.

PubMed

Sheng-Hui, Rong; Hui-Xin, Zhou; Han-Lin, Qin; Rui, Lai; Kun, Qian

2016-05-01

In scene-based nonuniformity correction algorithms, artificial ghosting and image blurring degrade the correction quality severely. In this paper, an improved algorithm based on the diamond search block matching algorithm and the adaptive learning rate is proposed. First, accurate transform pairs between two adjacent frames are estimated by the diamond search block matching algorithm. Then, based on the error between the corresponding transform pairs, the gradient descent algorithm is applied to update correction parameters. During the process of gradient descent, the local standard deviation and a threshold are utilized to control the learning rate to avoid the accumulation of matching error. Finally, the nonuniformity correction would be realized by a linear model with updated correction parameters. The performance of the proposed algorithm is thoroughly studied with four real infrared image sequences. Experimental results indicate that the proposed algorithm can reduce the nonuniformity with less ghosting artifacts in moving areas and can also overcome the problem of image blurring in static areas.

Modified Polar-Format Software for Processing SAR Data

NASA Technical Reports Server (NTRS)

Chen, Curtis

2003-01-01

HMPF is a computer program that implements a modified polar-format algorithm for processing data from spaceborne synthetic-aperture radar (SAR) systems. Unlike prior polar-format processing algorithms, this algorithm is based on the assumption that the radar signal wavefronts are spherical rather than planar. The algorithm provides for resampling of SAR pulse data from slant range to radial distance from the center of a reference sphere that is nominally the local Earth surface. Then, invoking the projection-slice theorem, the resampled pulse data are Fourier-transformed over radial distance, arranged in the wavenumber domain according to the acquisition geometry, resampled to a Cartesian grid, and inverse-Fourier-transformed. The result of this process is the focused SAR image. HMPF, and perhaps other programs that implement variants of the algorithm, may give better accuracy than do prior algorithms for processing strip-map SAR data from high altitudes and may give better phase preservation relative to prior polar-format algorithms for processing spotlight-mode SAR data.

Advantages of GPU technology in DFT calculations of intercalated graphene

NASA Astrophysics Data System (ADS)

Pešić, J.; Gajić, R.

2014-09-01

Over the past few years, the expansion of general-purpose graphic-processing unit (GPGPU) technology has had a great impact on computational science. GPGPU is the utilization of a graphics-processing unit (GPU) to perform calculations in applications usually handled by the central processing unit (CPU). Use of GPGPUs as a way to increase computational power in the material sciences has significantly decreased computational costs in already highly demanding calculations. A level of the acceleration and parallelization depends on the problem itself. Some problems can benefit from GPU acceleration and parallelization, such as the finite-difference time-domain algorithm (FTDT) and density-functional theory (DFT), while others cannot take advantage of these modern technologies. A number of GPU-supported applications had emerged in the past several years (www.nvidia.com/object/gpu-applications.html). Quantum Espresso (QE) is reported as an integrated suite of open source computer codes for electronic-structure calculations and materials modeling at the nano-scale. It is based on DFT, the use of a plane-waves basis and a pseudopotential approach. Since the QE 5.0 version, it has been implemented as a plug-in component for standard QE packages that allows exploiting the capabilities of Nvidia GPU graphic cards (www.qe-forge.org/gf/proj). In this study, we have examined the impact of the usage of GPU acceleration and parallelization on the numerical performance of DFT calculations. Graphene has been attracting attention worldwide and has already shown some remarkable properties. We have studied an intercalated graphene, using the QE package PHonon, which employs GPU. The term ‘intercalation’ refers to a process whereby foreign adatoms are inserted onto a graphene lattice. In addition, by intercalating different atoms between graphene layers, it is possible to tune their physical properties. Our experiments have shown there are benefits from using GPUs, and we reached an acceleration of several times compared to standard CPU calculations.

Optimization of image processing algorithms on mobile platforms

NASA Astrophysics Data System (ADS)

Poudel, Pramod; Shirvaikar, Mukul

2011-03-01

This work presents a technique to optimize popular image processing algorithms on mobile platforms such as cell phones, net-books and personal digital assistants (PDAs). The increasing demand for video applications like context-aware computing on mobile embedded systems requires the use of computationally intensive image processing algorithms. The system engineer has a mandate to optimize them so as to meet real-time deadlines. A methodology to take advantage of the asymmetric dual-core processor, which includes an ARM and a DSP core supported by shared memory, is presented with implementation details. The target platform chosen is the popular OMAP 3530 processor for embedded media systems. It has an asymmetric dual-core architecture with an ARM Cortex-A8 and a TMS320C64x Digital Signal Processor (DSP). The development platform was the BeagleBoard with 256 MB of NAND RAM and 256 MB SDRAM memory. The basic image correlation algorithm is chosen for benchmarking as it finds widespread application for various template matching tasks such as face-recognition. The basic algorithm prototypes conform to OpenCV, a popular computer vision library. OpenCV algorithms can be easily ported to the ARM core which runs a popular operating system such as Linux or Windows CE. However, the DSP is architecturally more efficient at handling DFT algorithms. The algorithms are tested on a variety of images and performance results are presented measuring the speedup obtained due to dual-core implementation. A major advantage of this approach is that it allows the ARM processor to perform important real-time tasks, while the DSP addresses performance-hungry algorithms.

Improved peak detection in mass spectrum by incorporating continuous wavelet transform-based pattern matching.

PubMed

Du, Pan; Kibbe, Warren A; Lin, Simon M

2006-09-01

A major problem for current peak detection algorithms is that noise in mass spectrometry (MS) spectra gives rise to a high rate of false positives. The false positive rate is especially problematic in detecting peaks with low amplitudes. Usually, various baseline correction algorithms and smoothing methods are applied before attempting peak detection. This approach is very sensitive to the amount of smoothing and aggressiveness of the baseline correction, which contribute to making peak detection results inconsistent between runs, instrumentation and analysis methods. Most peak detection algorithms simply identify peaks based on amplitude, ignoring the additional information present in the shape of the peaks in a spectrum. In our experience, 'true' peaks have characteristic shapes, and providing a shape-matching function that provides a 'goodness of fit' coefficient should provide a more robust peak identification method. Based on these observations, a continuous wavelet transform (CWT)-based peak detection algorithm has been devised that identifies peaks with different scales and amplitudes. By transforming the spectrum into wavelet space, the pattern-matching problem is simplified and in addition provides a powerful technique for identifying and separating the signal from the spike noise and colored noise. This transformation, with the additional information provided by the 2D CWT coefficients can greatly enhance the effective signal-to-noise ratio. Furthermore, with this technique no baseline removal or peak smoothing preprocessing steps are required before peak detection, and this improves the robustness of peak detection under a variety of conditions. The algorithm was evaluated with SELDI-TOF spectra with known polypeptide positions. Comparisons with two other popular algorithms were performed. The results show the CWT-based algorithm can identify both strong and weak peaks while keeping false positive rate low. The algorithm is implemented in R and will be included as an open source module in the Bioconductor project.

Performance of quantum Monte Carlo for calculating molecular bond lengths

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cleland, Deidre M., E-mail: deidre.cleland@csiro.au; Per, Manolo C., E-mail: manolo.per@csiro.au

2016-03-28

This work investigates the accuracy of real-space quantum Monte Carlo (QMC) methods for calculating molecular geometries. We present the equilibrium bond lengths of a test set of 30 diatomic molecules calculated using variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) methods. The effect of different trial wavefunctions is investigated using single determinants constructed from Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals with LDA, PBE, and B3LYP functionals, as well as small multi-configurational self-consistent field (MCSCF) multi-determinant expansions. When compared to experimental geometries, all DMC methods exhibit smaller mean-absolute deviations (MADs) than those given by HF, DFT, and MCSCF.more » The most accurate MAD of 3 ± 2 × 10{sup −3} Å is achieved using DMC with a small multi-determinant expansion. However, the more computationally efficient multi-determinant VMC method has a similar MAD of only 4.0 ± 0.9 × 10{sup −3} Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.« less

Task scheduling in dataflow computer architectures

NASA Technical Reports Server (NTRS)

Katsinis, Constantine

1994-01-01

Dataflow computers provide a platform for the solution of a large class of computational problems, which includes digital signal processing and image processing. Many typical applications are represented by a set of tasks which can be repetitively executed in parallel as specified by an associated dataflow graph. Research in this area aims to model these architectures, develop scheduling procedures, and predict the transient and steady state performance. Researchers at NASA have created a model and developed associated software tools which are capable of analyzing a dataflow graph and predicting its runtime performance under various resource and timing constraints. These models and tools were extended and used in this work. Experiments using these tools revealed certain properties of such graphs that require further study. Specifically, the transient behavior at the beginning of the execution of a graph can have a significant effect on the steady state performance. Transformation and retiming of the application algorithm and its initial conditions can produce a different transient behavior and consequently different steady state performance. The effect of such transformations on the resource requirements or under resource constraints requires extensive study. Task scheduling to obtain maximum performance (based on user-defined criteria), or to satisfy a set of resource constraints, can also be significantly affected by a transformation of the application algorithm. Since task scheduling is performed by heuristic algorithms, further research is needed to determine if new scheduling heuristics can be developed that can exploit such transformations. This work has provided the initial development for further long-term research efforts. A simulation tool was completed to provide insight into the transient and steady state execution of a dataflow graph. A set of scheduling algorithms was completed which can operate in conjunction with the modeling and performance tools previously developed. Initial studies on the performance of these algorithms were done to examine the effects of application algorithm transformations as measured by such quantities as number of processors, time between outputs, time between input and output, communication time, and memory size.

A Mathematical Approach for Compiling and Optimizing Hardware Implementations of DSP Transforms

DTIC Science & Technology

2010-08-01

FPGA throughput [billion samples per second] performance [ Gflop /s] 0 30 60 90 120 150 0 1 2 3 4 5 0 5,000 10,000 15,000 20,000 25,000...30,000 35,000 40,000 45,000 area [slices] DFT 64 (floating point) on Xilinx Virtex-6 FPGA throughput [billion samples per second] performance [ Gflop ...Virtex-6 FPGA throughput [billion samples per second] performance [ Gflop /s] 0 50 100 150 200 250 0 1 2 3 4 5 0 10,000 20,000 30,000 40,000

Competitive Adsorption-Assisted Formation of One-Dimensional Cobalt Nanochains with High CO Hydrogenation Activity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liang, Xin; Ren, Zhibo; Zhu, Xiaolin

In the present work, cobalt nanochains have been successfully synthesized by a novel co assisted self-assembling formation strategy. A dramatic morphology transformation from cobalt nanoparticles to nanochains are observed when co molecules were introduced into the synthetic system. DFT calculations further confirm that competitive co-adsorbed co and oleylamine over the cobalt nanoparticles facilitates the formation of cobalt nanochains, which show higher co hydrogenation performance. The present work provides a new strategic and promising method for controllable synthesis of catalyst nanomaterials with the preferred surface structure and morphology.

[Application of optimized parameters SVM based on photoacoustic spectroscopy method in fault diagnosis of power transformer].

PubMed

Zhang, Yu-xin; Cheng, Zhi-feng; Xu, Zheng-ping; Bai, Jing

2015-01-01

In order to solve the problems such as complex operation, consumption for the carrier gas and long test period in traditional power transformer fault diagnosis approach based on dissolved gas analysis (DGA), this paper proposes a new method which is detecting 5 types of characteristic gas content in transformer oil such as CH4, C2H2, C2H4, C2H6 and H2 based on photoacoustic Spectroscopy and C2H2/C2H4, CH4/H2, C2H4/C2H6 three-ratios data are calculated. The support vector machine model was constructed using cross validation method under five support vector machine functions and four kernel functions, heuristic algorithms were used in parameter optimization for penalty factor c and g, which to establish the best SVM model for the highest fault diagnosis accuracy and the fast computing speed. Particles swarm optimization and genetic algorithm two types of heuristic algorithms were comparative studied in this paper for accuracy and speed in optimization. The simulation result shows that SVM model composed of C-SVC, RBF kernel functions and genetic algorithm obtain 97. 5% accuracy in test sample set and 98. 333 3% accuracy in train sample set, and genetic algorithm was about two times faster than particles swarm optimization in computing speed. The methods described in this paper has many advantages such as simple operation, non-contact measurement, no consumption for the carrier gas, long test period, high stability and sensitivity, the result shows that the methods described in this paper can instead of the traditional transformer fault diagnosis by gas chromatography and meets the actual project needs in transformer fault diagnosis.

A note on parallel and pipeline computation of fast unitary transforms

NASA Technical Reports Server (NTRS)

Fino, B. J.; Algazi, V. R.

1974-01-01

The parallel and pipeline organization of fast unitary transform algorithms such as the Fast Fourier Transform are discussed. The efficiency is pointed out of a combined parallel-pipeline processor of a transform such as the Haar transform in which 2 to the n minus 1 power hardware butterflies generate a transform of order 2 to the n power every computation cycle.

Computerized tomography with total variation and with shearlets

NASA Astrophysics Data System (ADS)

Garduño, Edgar; Herman, Gabor T.

2017-04-01

To reduce the x-ray dose in computerized tomography (CT), many constrained optimization approaches have been proposed aiming at minimizing a regularizing function that measures a lack of consistency with some prior knowledge about the object that is being imaged, subject to a (predetermined) level of consistency with the detected attenuation of x-rays. One commonly investigated regularizing function is total variation (TV), while other publications advocate the use of some type of multiscale geometric transform in the definition of the regularizing function, a particular recent choice for this is the shearlet transform. Proponents of the shearlet transform in the regularizing function claim that the reconstructions so obtained are better than those produced using TV for texture preservation (but may be worse for noise reduction). In this paper we report results related to this claim. In our reported experiments using simulated CT data collection of the head, reconstructions whose shearlet transform has a small ℓ 1-norm are not more efficacious than reconstructions that have a small TV value. Our experiments for making such comparisons use the recently-developed superiorization methodology for both regularizing functions. Superiorization is an automated procedure for turning an iterative algorithm for producing images that satisfy a primary criterion (such as consistency with the observed measurements) into its superiorized version that will produce results that, according to the primary criterion are as good as those produced by the original algorithm, but in addition are superior to them according to a secondary (regularizing) criterion. The method presented for superiorization involving the ℓ 1-norm of the shearlet transform is novel and is quite general: It can be used for any regularizing function that is defined as the ℓ 1-norm of a transform specified by the application of a matrix. Because in the previous literature the split Bregman algorithm is used for similar purposes, a section is included comparing the results of the superiorization algorithm with the split Bregman algorithm.

Analysis on Behaviour of Wavelet Coefficient during Fault Occurrence in Transformer

NASA Astrophysics Data System (ADS)

Sreewirote, Bancha; Ngaopitakkul, Atthapol

2018-03-01

The protection system for transformer has play significant role in avoiding severe damage to equipment when disturbance occur and ensure overall system reliability. One of the methodology that widely used in protection scheme and algorithm is discrete wavelet transform. However, characteristic of coefficient under fault condition must be analyzed to ensure its effectiveness. So, this paper proposed study and analysis on wavelet coefficient characteristic when fault occur in transformer in both high- and low-frequency component from discrete wavelet transform. The effect of internal and external fault on wavelet coefficient of both fault and normal phase has been taken into consideration. The fault signal has been simulate using transmission connected to transformer experimental setup on laboratory level that modelled after actual system. The result in term of wavelet coefficient shown a clearly differentiate between wavelet characteristic in both high and low frequency component that can be used to further design and improve detection and classification algorithm that based on discrete wavelet transform methodology in the future.

The research on the mean shift algorithm for target tracking

NASA Astrophysics Data System (ADS)

CAO, Honghong

2017-06-01

The traditional mean shift algorithm for target tracking is effective and high real-time, but there still are some shortcomings. The traditional mean shift algorithm is easy to fall into local optimum in the tracking process, the effectiveness of the method is weak when the object is moving fast. And the size of the tracking window never changes, the method will fail when the size of the moving object changes, as a result, we come up with a new method. We use particle swarm optimization algorithm to optimize the mean shift algorithm for target tracking, Meanwhile, SIFT (scale-invariant feature transform) and affine transformation make the size of tracking window adaptive. At last, we evaluate the method by comparing experiments. Experimental result indicates that the proposed method can effectively track the object and the size of the tracking window changes.

Wavelet phase extracting demodulation algorithm based on scale factor for optical fiber Fabry-Perot sensing.

PubMed

Zhang, Baolin; Tong, Xinglin; Hu, Pan; Guo, Qian; Zheng, Zhiyuan; Zhou, Chaoran

2016-12-26

Optical fiber Fabry-Perot (F-P) sensors have been used in various on-line monitoring of physical parameters such as acoustics, temperature and pressure. In this paper, a wavelet phase extracting demodulation algorithm for optical fiber F-P sensing is first proposed. In application of this demodulation algorithm, search range of scale factor is determined by estimated cavity length which is obtained by fast Fourier transform (FFT) algorithm. Phase information of each point on the optical interference spectrum can be directly extracted through the continuous complex wavelet transform without de-noising. And the cavity length of the optical fiber F-P sensor is calculated by the slope of fitting curve of the phase. Theorical analysis and experiment results show that this algorithm can greatly reduce the amount of computation and improve demodulation speed and accuracy.

Sparse Adaptive Iteratively-Weighted Thresholding Algorithm (SAITA) for Lp-Regularization Using the Multiple Sub-Dictionary Representation

PubMed Central

Zhang, Jie; Fan, Shangang; Xiong, Jian; Cheng, Xiefeng; Sari, Hikmet; Adachi, Fumiyuki

2017-01-01

Both L1/2 and L2/3 are two typical non-convex regularizations of Lp (0

Sparse Adaptive Iteratively-Weighted Thresholding Algorithm (SAITA) for Lp-Regularization Using the Multiple Sub-Dictionary Representation.

PubMed

Li, Yunyi; Zhang, Jie; Fan, Shangang; Yang, Jie; Xiong, Jian; Cheng, Xiefeng; Sari, Hikmet; Adachi, Fumiyuki; Gui, Guan

2017-12-15

Both L 1/2 and L 2/3 are two typical non-convex regularizations of L p (0

The coordinate system of the eye in cataract surgery: Performance comparison of the circle Hough transform and Daugman's algorithm

NASA Astrophysics Data System (ADS)

Vlachynska, Alzbeta; Oplatkova, Zuzana Kominkova; Sramka, Martin

2017-07-01

The aim of the work is to determine the coordinate system of an eye and insert a polar-axis system into images captured by a slip lamp. The image of the eye with the polar axis helps a surgeon accurately implant toric intraocular lens in the required position/rotation during the cataract surgery. In this paper, two common algorithms for pupil detection are compared: the circle Hough transform and Daugman's algorithm. The procedures were tested and analysed on the anonymous data set of 128 eyes captured at Gemini eye clinic in 2015.

Implementation in an FPGA circuit of Edge detection algorithm based on the Discrete Wavelet Transforms

NASA Astrophysics Data System (ADS)

Bouganssa, Issam; Sbihi, Mohamed; Zaim, Mounia

2017-07-01

The 2D Discrete Wavelet Transform (DWT) is a computationally intensive task that is usually implemented on specific architectures in many imaging systems in real time. In this paper, a high throughput edge or contour detection algorithm is proposed based on the discrete wavelet transform. A technique for applying the filters on the three directions (Horizontal, Vertical and Diagonal) of the image is used to present the maximum of the existing contours. The proposed architectures were designed in VHDL and mapped to a Xilinx Sparten6 FPGA. The results of the synthesis show that the proposed architecture has a low area cost and can operate up to 100 MHz, which can perform 2D wavelet analysis for a sequence of images while maintaining the flexibility of the system to support an adaptive algorithm.

An effective detection algorithm for region duplication forgery in digital images

NASA Astrophysics Data System (ADS)

Yavuz, Fatih; Bal, Abdullah; Cukur, Huseyin

2016-04-01

Powerful image editing tools are very common and easy to use these days. This situation may cause some forgeries by adding or removing some information on the digital images. In order to detect these types of forgeries such as region duplication, we present an effective algorithm based on fixed-size block computation and discrete wavelet transform (DWT). In this approach, the original image is divided into fixed-size blocks, and then wavelet transform is applied for dimension reduction. Each block is processed by Fourier Transform and represented by circle regions. Four features are extracted from each block. Finally, the feature vectors are lexicographically sorted, and duplicated image blocks are detected according to comparison metric results. The experimental results show that the proposed algorithm presents computational efficiency due to fixed-size circle block architecture.

Arikan and Alamouti matrices based on fast block-wise inverse Jacket transform

NASA Astrophysics Data System (ADS)

Lee, Moon Ho; Khan, Md Hashem Ali; Kim, Kyeong Jin

2013-12-01

Recently, Lee and Hou (IEEE Signal Process Lett 13: 461-464, 2006) proposed one-dimensional and two-dimensional fast algorithms for block-wise inverse Jacket transforms (BIJTs). Their BIJTs are not real inverse Jacket transforms from mathematical point of view because their inverses do not satisfy the usual condition, i.e., the multiplication of a matrix with its inverse matrix is not equal to the identity matrix. Therefore, we mathematically propose a fast block-wise inverse Jacket transform of orders N = 2 k , 3 k , 5 k , and 6 k , where k is a positive integer. Based on the Kronecker product of the successive lower order Jacket matrices and the basis matrix, the fast algorithms for realizing these transforms are obtained. Due to the simple inverse and fast algorithms of Arikan polar binary and Alamouti multiple-input multiple-output (MIMO) non-binary matrices, which are obtained from BIJTs, they can be applied in areas such as 3GPP physical layer for ultra mobile broadband permutation matrices design, first-order q-ary Reed-Muller code design, diagonal channel design, diagonal subchannel decompose for interference alignment, and 4G MIMO long-term evolution Alamouti precoding design.

Polarization transformation as an algorithm for automatic generalization and quality assessment

NASA Astrophysics Data System (ADS)

Qian, Haizhong; Meng, Liqiu

2007-06-01

Since decades it has been a dream of cartographers to computationally mimic the generalization processes in human brains for the derivation of various small-scale target maps or databases from a large-scale source map or database. This paper addresses in a systematic way the polarization transformation (PT) - a new algorithm that serves both the purpose of automatic generalization of discrete features and the quality assurance. By means of PT, two dimensional point clusters or line networks in the Cartesian system can be transformed into a polar coordinate system, which then can be unfolded as a single spectrum line r = f(α), where r and a stand for the polar radius and the polar angle respectively. After the transformation, the original features will correspond to nodes on the spectrum line delimited between 0° and 360° along the horizontal axis, and between the minimum and maximum polar radius along the vertical axis. Since PT is a lossless transformation, it allows a straighforward analysis and comparison of the original and generalized distributions, thus automatic generalization and quality assurance can be down in this way. Examples illustrate that PT algorithm meets with the requirement of generalization of discrete spatial features and is more scientific.

FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule

NASA Astrophysics Data System (ADS)

Muthu, S.; Elamurugu Porchelvi, E.

2013-11-01

The Fourier Transform Infrared (FT-IR) and FT-Raman of N,N-diethyl-4-methylpiperazine-1-carboxamide (NND4MC) have been recorded and analyzed. The structure of the compound was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d,p) and 6-311G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using Density Functional Theory (DFT/B3LYP) with 6-31G(d,p) and 6-311G(d,p) basis sets. The calculated results also show that the NND4MC molecule may have microscopy nonlinear optical (NLO) behavior with non zero values. Mulliken atomic charges of NND4MC were calculated. The 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The UV-Vis spectrum of the compound was recorded. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT methods. A study on the electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) were also performed.

Robust non-rigid registration algorithm based on local affine registration

NASA Astrophysics Data System (ADS)

Wu, Liyang; Xiong, Lei; Du, Shaoyi; Bi, Duyan; Fang, Ting; Liu, Kun; Wu, Dongpeng

2018-04-01

Aiming at the problem that the traditional point set non-rigid registration algorithm has low precision and slow convergence speed for complex local deformation data, this paper proposes a robust non-rigid registration algorithm based on local affine registration. The algorithm uses a hierarchical iterative method to complete the point set non-rigid registration from coarse to fine. In each iteration, the sub data point sets and sub model point sets are divided and the shape control points of each sub point set are updated. Then we use the control point guided affine ICP algorithm to solve the local affine transformation between the corresponding sub point sets. Next, the local affine transformation obtained by the previous step is used to update the sub data point sets and their shape control point sets. When the algorithm reaches the maximum iteration layer K, the loop ends and outputs the updated sub data point sets. Experimental results demonstrate that the accuracy and convergence of our algorithm are greatly improved compared with the traditional point set non-rigid registration algorithms.

Improved digital filters for evaluating Fourier and Hankel transform integrals

USGS Publications Warehouse

Anderson, Walter L.

1975-01-01

New algorithms are described for evaluating Fourier (cosine, sine) and Hankel (J0,J1) transform integrals by means of digital filters. The filters have been designed with extended lengths so that a variable convolution operation can be applied to a large class of integral transforms having the same system transfer function. A f' lagged-convolution method is also presented to significantly decrease the computation time when computing a series of like-transforms over a parameter set spaced the same as the filters. Accuracy of the new filters is comparable to Gaussian integration, provided moderate parameter ranges and well-behaved kernel functions are used. A collection of Fortran IV subprograms is included for both real and complex functions for each filter type. The algorithms have been successfully used in geophysical applications containing a wide variety of integral transforms

Quantum Color Image Encryption Algorithm Based on A Hyper-Chaotic System and Quantum Fourier Transform

NASA Astrophysics Data System (ADS)

Tan, Ru-Chao; Lei, Tong; Zhao, Qing-Min; Gong, Li-Hua; Zhou, Zhi-Hong

2016-12-01

To improve the slow processing speed of the classical image encryption algorithms and enhance the security of the private color images, a new quantum color image encryption algorithm based on a hyper-chaotic system is proposed, in which the sequences generated by the Chen's hyper-chaotic system are scrambled and diffused with three components of the original color image. Sequentially, the quantum Fourier transform is exploited to fulfill the encryption. Numerical simulations show that the presented quantum color image encryption algorithm possesses large key space to resist illegal attacks, sensitive dependence on initial keys, uniform distribution of gray values for the encrypted image and weak correlation between two adjacent pixels in the cipher-image.

A Lossless hybrid wavelet-fractal compression for welding radiographic images.

PubMed

Mekhalfa, Faiza; Avanaki, Mohammad R N; Berkani, Daoud

2016-01-01

In this work a lossless wavelet-fractal image coder is proposed. The process starts by compressing and decompressing the original image using wavelet transformation and fractal coding algorithm. The decompressed image is removed from the original one to obtain a residual image which is coded by using Huffman algorithm. Simulation results show that with the proposed scheme, we achieve an infinite peak signal to noise ratio (PSNR) with higher compression ratio compared to typical lossless method. Moreover, the use of wavelet transform speeds up the fractal compression algorithm by reducing the size of the domain pool. The compression results of several welding radiographic images using the proposed scheme are evaluated quantitatively and compared with the results of Huffman coding algorithm.

A new method suitable for calculating accurately wetting temperature over a wide range of conditions: Based on the adaptation of continuation algorithm to classical DFT

NASA Astrophysics Data System (ADS)

Zhou, Shiqi

2017-11-01

A new scheme is put forward to determine the wetting temperature (Tw) by utilizing the adaptation of arc-length continuation algorithm to classical density functional theory (DFT) used originally by Frink and Salinger, and its advantages are summarized into four points: (i) the new scheme is applicable whether the wetting occurs near a planar or a non-planar surface, whereas a zero contact angle method is considered only applicable to a perfectly flat solid surface, as demonstrated previously and in this work, and essentially not fit for non-planar surface. (ii) The new scheme is devoid of an uncertainty, which plagues a pre-wetting extrapolation method and originates from an unattainability of the infinitely thick film in the theoretical calculation. (iii) The new scheme can be similarly and easily applied to extreme instances characterized by lower temperatures and/or higher surface attraction force field, which, however, can not be dealt with by the pre-wetting extrapolation method because of the pre-wetting transition being mixed with many layering transitions and the difficulty in differentiating varieties of the surface phase transitions. (iv) The new scheme still works in instance wherein the wetting transition occurs close to the bulk critical temperature; however, this case completely can not be managed by the pre-wetting extrapolation method because near the bulk critical temperature the pre-wetting region is extremely narrow, and no enough pre-wetting data are available for use of the extrapolation procedure.

KAM Tori Construction Algorithms

NASA Astrophysics Data System (ADS)

Wiesel, W.

In this paper we evaluate and compare two algorithms for the calculation of KAM tori in Hamiltonian systems. The direct fitting of a torus Fourier series to a numerically integrated trajectory is the first method, while an accelerated finite Fourier transform is the second method. The finite Fourier transform, with Hanning window functions, is by far superior in both computational loading and numerical accuracy. Some thoughts on applications of KAM tori are offered.

Detection and Classification of Objects in Synthetic Aperture Radar Imagery

DTIC Science & Technology

2006-02-01

a higher False Alarm Rate (FAR). Currently, a standard edge detector is the Canny algorithm, which is available with the mathematics package MATLAB ...the algorithm used to calculate the Radon transform. The MATLAB implementation uses the built in Radon transform procedure, which is extremely... MATLAB code for a faster forward-backwards selection process has also been provided. In both cases, the feature selection was accomplished by using

An algorithm for the basis of the finite Fourier transform

NASA Technical Reports Server (NTRS)

Santhanam, Thalanayar S.

1995-01-01

The Finite Fourier Transformation matrix (F.F.T.) plays a central role in the formulation of quantum mechanics in a finite dimensional space studied by the author over the past couple of decades. An outstanding problem which still remains open is to find a complete basis for F.F.T. In this paper we suggest a simple algorithm to find the eigenvectors of F.T.T.

A simplified Integer Cosine Transform and its application in image compression

NASA Technical Reports Server (NTRS)

Costa, M.; Tong, K.

1994-01-01

A simplified version of the integer cosine transform (ICT) is described. For practical reasons, the transform is considered jointly with the quantization of its coefficients. It differs from conventional ICT algorithms in that the combined factors for normalization and quantization are approximated by powers of two. In conventional algorithms, the normalization/quantization stage typically requires as many integer divisions as the number of transform coefficients. By restricting the factors to powers of two, these divisions can be performed by variable shifts in the binary representation of the coefficients, with speed and cost advantages to the hardware implementation of the algorithm. The error introduced by the factor approximations is compensated for in the inverse ICT operation, executed with floating point precision. The simplified ICT algorithm has potential applications in image-compression systems with disparate cost and speed requirements in the encoder and decoder ends. For example, in deep space image telemetry, the image processors on board the spacecraft could take advantage of the simplified, faster encoding operation, which would be adjusted on the ground, with high-precision arithmetic. A dual application is found in compressed video broadcasting. Here, a fast, high-performance processor at the transmitter would precompensate for the factor approximations in the inverse ICT operation, to be performed in real time, at a large number of low-cost receivers.

Aeroelastic Flight Data Analysis with the Hilbert-Huang Algorithm

NASA Technical Reports Server (NTRS)

Brenner, Martin J.; Prazenica, Chad

2006-01-01

This report investigates the utility of the Hilbert Huang transform for the analysis of aeroelastic flight data. It is well known that the classical Hilbert transform can be used for time-frequency analysis of functions or signals. Unfortunately, the Hilbert transform can only be effectively applied to an extremely small class of signals, namely those that are characterized by a single frequency component at any instant in time. The recently-developed Hilbert Huang algorithm addresses the limitations of the classical Hilbert transform through a process known as empirical mode decomposition. Using this approach, the data is filtered into a series of intrinsic mode functions, each of which admits a well-behaved Hilbert transform. In this manner, the Hilbert Huang algorithm affords time-frequency analysis of a large class of signals. This powerful tool has been applied in the analysis of scientific data, structural system identification, mechanical system fault detection, and even image processing. The purpose of this report is to demonstrate the potential applications of the Hilbert Huang algorithm for the analysis of aeroelastic systems, with improvements such as localized online processing. Applications for correlations between system input and output, and amongst output sensors, are discussed to characterize the time-varying amplitude and frequency correlations present in the various components of multiple data channels. Online stability analyses and modal identification are also presented. Examples are given using aeroelastic test data from the F-18 Active Aeroelastic Wing airplane, an Aerostructures Test Wing, and pitch plunge simulation.

Aeroelastic Flight Data Analysis with the Hilbert-Huang Algorithm

NASA Technical Reports Server (NTRS)

Brenner, Marty; Prazenica, Chad

2005-01-01

This paper investigates the utility of the Hilbert-Huang transform for the analysis of aeroelastic flight data. It is well known that the classical Hilbert transform can be used for time-frequency analysis of functions or signals. Unfortunately, the Hilbert transform can only be effectively applied to an extremely small class of signals, namely those that are characterized by a single frequency component at any instant in time. The recently-developed Hilbert-Huang algorithm addresses the limitations of the classical Hilbert transform through a process known as empirical mode decomposition. Using this approach, the data is filtered into a series of intrinsic mode functions, each of which admits a well-behaved Hilbert transform. In this manner, the Hilbert-Huang algorithm affords time-frequency analysis of a large class of signals. This powerful tool has been applied in the analysis of scientific data, structural system identification, mechanical system fault detection, and even image processing. The purpose of this paper is to demonstrate the potential applications of the Hilbert-Huang algorithm for the analysis of aeroelastic systems, with improvements such as localized/online processing. Applications for correlations between system input and output, and amongst output sensors, are discussed to characterize the time-varying amplitude and frequency correlations present in the various components of multiple data channels. Online stability analyses and modal identification are also presented. Examples are given using aeroelastic test data from the F/A-18 Active Aeroelastic Wing aircraft, an Aerostructures Test Wing, and pitch-plunge simulation.

Coherent Response of Two Dimensional Electron Gas probed by Two Dimensional Fourier Transform Spectroscopy

NASA Astrophysics Data System (ADS)

Paul, Jagannath

Advent of ultrashort lasers made it possible to probe various scattering phenomena in materials that occur in a time scale on the order of few femtoseconds to several tens of picoseconds. Nonlinear optical spectroscopy techniques, such as pump-probe, transient four wave mixing (TFWM), etc., are very common to study the carrier dynamics in various material systems. In time domain, the transient FWM uses several ultrashort pulses separated by time delays to obtain the information of dephasing and population relaxation times, which are very important parameters that govern the carrier dynamics of materials. A recently developed multidimensional nonlinear optical spectroscopy is an enhanced version of TFWM which keeps track of two time delays simultaneously and correlate them in the frequency domain with the aid of Fourier transform in a two dimensional map. Using this technique, the nonlinear complex signal field is characterized both in amplitude and phase. Furthermore, this technique allows us to identify the coupling between resonances which are rather difficult to interpret from time domain measurements. This work focuses on the study of the coherent response of a two dimensional electron gas formed in a modulation doped GaAs/AlGaAs quantum well both at zero and at high magnetic fields. In modulation doped quantum wells, the excitons are formed as a result of the inter- actions of the charged holes with the electrons at the Fermi edge in the conduction band, leading to the formation of Mahan excitons, which is also referred to as Fermi edge singularity (FES). Polarization and temperature dependent rephasing 2DFT spectra in combination with TI-FWM measurements, provides insight into the dephasing mechanism of the heavy hole (HH) Mahan exciton. In addition to that strong quantum coherence between the HH and LH Mahan excitons is observed, which is rather surprising at this high doping concentration. The binding energy of Mahan excitons is expected to be greatly reduced and any quantum coherence be destroyed as a result of the screening and electron-electron interactions. Such correlations are revealed by the dominating cross-diagonal peaks in both one-quantum and two-quantum 2DFT spectra. Theoretical simulations based on the optical Bloch Equations (OBE) where many-body effects are included phenomenologically, corroborate the experimental results. Time-dependent density functional theory (TD-DFT) calculations provide insight into the underlying physics and attribute the observed strong quantum coherence to a significantly reduced screening length and collective excitations of the many-electron system. Furthermore, in semiconductors under the application of magnetic field, the energy states in conduction and valence bands become quantized and Landau levels are formed. We observe optical excitation originating from different Landau levels in the absorption spectra in an undoped and a modulation doped quantum wells. 2DFT measurements in magnetic field up to 25 Tesla have been performed and the spectra reveal distinct difference in the line shapes in the two samples. In addition, strong coherent coupling between landau levels is observed in the undoped sample. In order to gain deeper understanding of the observations, the experimental results are further supported with TD-DFT calculation.

Structural, spectral, DFT and biological studies on macrocyclic mononuclear ruthenium (II) complexes

NASA Astrophysics Data System (ADS)

Muthukkumar, M.; Kamal, C.; Venkatesh, G.; Kaya, C.; Kaya, S.; Enoch, Israel V. M. V.; Vennila, P.; Rajavel, R.

2017-11-01

Macrocyclic mononuclear ruthenium (II) complexes have been synthesized by condensation method [Ru (L1, L2, L3) Cl2] L1 = (C36 H31 N9), L2= (C42H36N8), L3= (C32H32 N8)]. These ruthenium complexes have been established by elemental analyses and spectroscopic techniques (Fourier transform infrared spectroscopy (FT-IR), 1H- nuclear magnetic resonance (NMR), 13C- NMR and Electrospray ionization mass spectrometry (ESI-MS)). The coordination mode of the ligand has been confirmed and the octahedral geometry around the ruthenium ion has been revealed. Binding affinity and binding mode of ruthenium (II) complexes with Bovine serum Albumin (BSA) have been characterized by Emission spectra analysis. UV-Visible and fluorescence spectroscopic techniques have also been utilized to examine the interaction between ligand and its complexes L1, L2, & L3 with BSA. Chemical parameters and molecular structure of Ru (II) complexes L1H, L2H, & L3H have been determined by DFT coupled with B3LYP/6-311G** functional in both the gaseous and aqueous phases.

Site occupancy, composition and magnetic structure dependencies of martensitic transformation in Mn2Ni1 + x Sn1-x.

PubMed

Kundu, Ashis; Ghosh, Subhradip

2017-11-29

A delicate balance between various factors such as site occupancy, composition and magnetic ordering seems to affect the stability of the martensitic phase in [Formula: see text] [Formula: see text] [Formula: see text]. Using first-principles DFT calculations, we explore the impacts of each one of these factors on the martensitic stability of this system. Our results on total energies, magnetic moments and electronic structures upon changes in the composition, the magnetic configurations and the site occupancies show that the occupancies at the 4d sites in the inverse Heusler crystal structure play the most crucial role. The presence of Mn at the 4d sites originally occupied by Sn and its interaction with the Mn atoms at other sites decide the stability of the martensitic phases. This explains the discrepancy between the experiments and earlier DFT calculations regarding phase stability in [Formula: see text]NiSn. Our results qualitatively explain the trends observed experimentally with regard to martensitic phase stability and the magnetisations in Ni-excess, Sn-deficient [Formula: see text]NiSn system.

Synthesis, characterization and modelling of zinc and silicate co-substituted hydroxyapatite

PubMed Central

Friederichs, Robert J.; Chappell, Helen F.; Shepherd, David V.; Best, Serena M.

2015-01-01

Experimental chemistry and atomic modelling studies were performed here to investigate a novel ionic co-substitution in hydroxyapatite (HA). Zinc, silicate co-substituted HA (ZnSiHA) remained phase pure after heating to 1100°C with Zn and Si amounts of 0.6 wt% and 1.2 wt%, respectively. Unique lattice expansions in ZnSiHA, silicate Fourier transform infrared peaks and changes to the hydroxyl IR stretching region suggested Zn and silicate co-substitution in ZnSiHA. Zn and silicate insertion into HA was modelled using density functional theory (DFT). Different scenarios were considered where Zn substituted for different calcium sites or at a 2b site along the c-axis, which was suspected in singly substituted ZnHA. The most energetically favourable site in ZnSiHA was Zn positioned at a previously unreported interstitial site just off the c-axis near a silicate tetrahedron sitting on a phosphate site. A combination of experimental chemistry and DFT modelling provided insight into these complex co-substituted calcium phosphates that could find biomedical application as a synthetic bone mineral substitute. PMID:26040597

Multi-orbital non-crossing approximation from maximally localized Wannier functions: the Kondo signature of copper phthalocyanine on Ag(100).

PubMed

Korytár, Richard; Lorente, Nicolás

2011-09-07

We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a standard quantum chemistry code; here we use density functional theory (DFT). We transformed the one-electron structure into an impurity Hamiltonian by using maximally localized Wannier functions. Hence, we have developed a method to study the Kondo effect in systems based on an initial one-electron calculation. We have applied our methodology to a copper phthalocyanine molecule chemisorbed on Ag(100), and we have described its spectral function for three different cases where the molecule presents a single spin or two spins with ferro- and anti-ferromagnetic exchange couplings. We find that the use of broken-symmetry mean-field theories such as Kohn-Sham DFT cannot deal with the complexity of the spin of open-shell molecules on metal surfaces and extra modeling is needed. © 2011 IOP Publishing Ltd

Polymorphism and metal-induced structural transformation in 5,5'-bis(4-pyridyl)(2,2'-bispyrimidine) adlayers on Au(111).

PubMed

Hötger, Diana; Carro, Pilar; Gutzler, Rico; Wurster, Benjamin; Chandrasekar, Rajadurai; Klyatskaya, Svetlana; Ruben, Mario; Salvarezza, Roberto C; Kern, Klaus; Grumelli, Doris

2018-05-31

Metal-organic coordination networks self-assembled on surfaces have emerged as functional low-dimensional architectures with potential applications ranging from the fabrication of functional nanodevices to electrocatalysis. Among them, bis-pyridyl-bispyrimidine (PBP) and Fe-PBP on noble metal surfaces appear as interesting systems in revealing the details of the molecular self-assembly and the effect of metal incorporation on the organic network arrangement. Herein, we report a combined STM, XPS, and DFT study revealing polymorphism in bis-pyridyl-bispyrimidine adsorbed adlayers on the reconstructed Au(111) surface. The polymorphic structures are converted by the addition of Fe adatoms into one unique Fe-PBP surface structure. DFT calculations show that while all PBP phases exhibit a similar thermodynamic stability, metal incorporation selects the PBP structure that maximizes the number of metal-N close contacts. Charge transfer from the Fe adatoms to the Au substrate and N-Fe interactions stabilize the Fe-PBP adlayer. The increased thermodynamic stability of the metal-stabilized structure leads to its sole expression on the surface.

Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P 2 Oxides

NASA Astrophysics Data System (ADS)

Zheng, Chen; Radhakrishnan, Balachandran; Chu, Iek-Heng; Wang, Zhenbin; Ong, Shyue Ping

2017-06-01

Layered P 2 oxides are promising cathode materials for rechargeable sodium-ion batteries. In this work, we systematically investigate the effects of transition-metal (TM) mixing on Na ordering and kinetics in the NaxCo1 -yMnyO2 model system using density-functional-theory (DFT) calculations. The DFT-predicted 0-K stability diagrams indicate that Co-Mn mixing reduces the energetic differences between Na orderings, which may account for the reduction of the number of phase transformations observed during the cycling of mixed-TM P 2 layered oxides compared to a single TM. Using ab initio molecular-dynamics simulations and nudged elastic-band calculations, we show that the TM composition at the Na(1) (face-sharing) site has a strong influence on the Na site energies, which in turn impacts the kinetics of Na diffusion towards the end of the charge. By employing a site-percolation model, we establish theoretical upper and lower bounds for TM concentrations based on their effect on Na(1) site energies, providing a framework to rationally tune mixed-TM compositions for optimal Na diffusion.

Conformational, structural, vibrational, electronic and quantum chemical investigations of cis-2-methoxycinnamic acid

NASA Astrophysics Data System (ADS)

Arjunan, V.; Anitha, R.; Marchewka, M. K.; Mohan, S.; Yang, Haifeng

2015-01-01

The Fourier transform infrared (FTIR) and FT-Raman spectra of cis-2-methoxycinnamic acid have been measured in the range 4000-400 and 4000-100 cm-1, respectively. Complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the observed FTIR and FT-Raman data. The geometry was optimised without any symmetry constrains using the DFT/B3LYP method utilising 6-311++G∗∗ and cc-pVTZ basis sets. The thermodynamic stability and chemical reactivity descriptors of the molecule have been determined. The exact environment of C and H of the molecule has been analysed by NMR spectroscopies through 1H and 13C NMR chemical shifts of the molecule. The energies of the frontier molecular orbitals have also been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. The vibrational frequencies which were determined experimentally are compared with those obtained theoretically from density functional theory (DFT) gradient calculations employing the B3LYP/6-311++G∗∗ and cc-pVTZ methods.

Digital Sound Encryption with Logistic Map and Number Theoretic Transform

NASA Astrophysics Data System (ADS)

Satria, Yudi; Gabe Rizky, P. H.; Suryadi, MT

2018-03-01

Digital sound security has limits on encrypting in Frequency Domain. Number Theoretic Transform based on field (GF 2521 – 1) improve and solve that problem. The algorithm for this sound encryption is based on combination of Chaos function and Number Theoretic Transform. The Chaos function that used in this paper is Logistic Map. The trials and the simulations are conducted by using 5 different digital sound files data tester in Wave File Extension Format and simulated at least 100 times each. The key stream resulted is random with verified by 15 NIST’s randomness test. The key space formed is very big which more than 10469. The processing speed of algorithm for encryption is slightly affected by Number Theoretic Transform.

Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

NASA Astrophysics Data System (ADS)

Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

2017-10-01

A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

Effects of doping Na and Cl atom on electronic structure of silicene: Density functional theory calculation

NASA Astrophysics Data System (ADS)

Pamungkas, Mauludi Ariesto; Sobirin, Kafi; Abdurrouf

2018-04-01

Silicene is a material in which silicon atoms are packed in two-dimensional hexagonal lattice, similar to that of graphene. Compared to graphene, silicene has promising potential to be applied in microelectronic technology because of its compatibility with silicon comonly used in semiconducting devices. Natrium and chlorine are easy to extract and can be used as dopants in FET (Field Effect Transistor). In this work, the effects of adsorption energy and electronic structure of silicene to both natrium and chlorine atoms are calculated with Density Functional Theory (DFT). The results show that dopings of Na transform silicene which is initially semimetal into a metal. Then dopings of Cl Top-site transform silicene into a semiconducting material and doping of Na and Cl simultaneously transfoms silicene into a conducting material.

MUFACT: An Algorithm for Multiple Factor Analyses of Singular and Nonsingular Data with Orthogonal and Oblique Transformation Solutions

ERIC Educational Resources Information Center

Hofmann, Richard J.

1978-01-01

A general factor analysis computer algorithm is briefly discussed. The algorithm is highly transportable with minimum limitations on the number of observations. Both singular and non-singular data can be analyzed. (Author/JKS)

Topology preserve gray image skeletonization algorithm

NASA Astrophysics Data System (ADS)

Qian, Kai; Zhu, Weibin; Bhattacharya, Prabir

1993-10-01

A new algorithm which can skeletonize both black-white and gray pictures is presented. This algorithm is based on distance transformation and can preserve the topology of the original picture. It can be extended to 3-D skeletonization and can be implemented by parallel processing.

Research on fast Fourier transforms algorithm of huge remote sensing image technology with GPU and partitioning technology.

PubMed

Yang, Xue; Li, Xue-You; Li, Jia-Guo; Ma, Jun; Zhang, Li; Yang, Jan; Du, Quan-Ye

2014-02-01

Fast Fourier transforms (FFT) is a basic approach to remote sensing image processing. With the improvement of capacity of remote sensing image capture with the features of hyperspectrum, high spatial resolution and high temporal resolution, how to use FFT technology to efficiently process huge remote sensing image becomes the critical step and research hot spot of current image processing technology. FFT algorithm, one of the basic algorithms of image processing, can be used for stripe noise removal, image compression, image registration, etc. in processing remote sensing image. CUFFT function library is the FFT algorithm library based on CPU and FFTW. FFTW is a FFT algorithm developed based on CPU in PC platform, and is currently the fastest CPU based FFT algorithm function library. However there is a common problem that once the available memory or memory is less than the capacity of image, there will be out of memory or memory overflow when using the above two methods to realize image FFT arithmetic. To address this problem, a CPU and partitioning technology based Huge Remote Fast Fourier Transform (HRFFT) algorithm is proposed in this paper. By improving the FFT algorithm in CUFFT function library, the problem of out of memory and memory overflow is solved. Moreover, this method is proved rational by experiment combined with the CCD image of HJ-1A satellite. When applied to practical image processing, it improves effect of the image processing, speeds up the processing, which saves the time of computation and achieves sound result.

Remote Sensing Image Change Detection Based on NSCT-HMT Model and Its Application.

PubMed

Chen, Pengyun; Zhang, Yichen; Jia, Zhenhong; Yang, Jie; Kasabov, Nikola

2017-06-06

Traditional image change detection based on a non-subsampled contourlet transform always ignores the neighborhood information's relationship to the non-subsampled contourlet coefficients, and the detection results are susceptible to noise interference. To address these disadvantages, we propose a denoising method based on the non-subsampled contourlet transform domain that uses the Hidden Markov Tree model (NSCT-HMT) for change detection of remote sensing images. First, the ENVI software is used to calibrate the original remote sensing images. After that, the mean-ratio operation is adopted to obtain the difference image that will be denoised by the NSCT-HMT model. Then, using the Fuzzy Local Information C-means (FLICM) algorithm, the difference image is divided into the change area and unchanged area. The proposed algorithm is applied to a real remote sensing data set. The application results show that the proposed algorithm can effectively suppress clutter noise, and retain more detailed information from the original images. The proposed algorithm has higher detection accuracy than the Markov Random Field-Fuzzy C-means (MRF-FCM), the non-subsampled contourlet transform-Fuzzy C-means clustering (NSCT-FCM), the pointwise approach and graph theory (PA-GT), and the Principal Component Analysis-Nonlocal Means (PCA-NLM) denosing algorithm. Finally, the five algorithms are used to detect the southern boundary of the Gurbantunggut Desert in Xinjiang Uygur Autonomous Region of China, and the results show that the proposed algorithm has the best effect on real remote sensing image change detection.

Remote Sensing Image Change Detection Based on NSCT-HMT Model and Its Application

PubMed Central

Chen, Pengyun; Zhang, Yichen; Jia, Zhenhong; Yang, Jie; Kasabov, Nikola

2017-01-01

Traditional image change detection based on a non-subsampled contourlet transform always ignores the neighborhood information’s relationship to the non-subsampled contourlet coefficients, and the detection results are susceptible to noise interference. To address these disadvantages, we propose a denoising method based on the non-subsampled contourlet transform domain that uses the Hidden Markov Tree model (NSCT-HMT) for change detection of remote sensing images. First, the ENVI software is used to calibrate the original remote sensing images. After that, the mean-ratio operation is adopted to obtain the difference image that will be denoised by the NSCT-HMT model. Then, using the Fuzzy Local Information C-means (FLICM) algorithm, the difference image is divided into the change area and unchanged area. The proposed algorithm is applied to a real remote sensing data set. The application results show that the proposed algorithm can effectively suppress clutter noise, and retain more detailed information from the original images. The proposed algorithm has higher detection accuracy than the Markov Random Field-Fuzzy C-means (MRF-FCM), the non-subsampled contourlet transform-Fuzzy C-means clustering (NSCT-FCM), the pointwise approach and graph theory (PA-GT), and the Principal Component Analysis-Nonlocal Means (PCA-NLM) denosing algorithm. Finally, the five algorithms are used to detect the southern boundary of the Gurbantunggut Desert in Xinjiang Uygur Autonomous Region of China, and the results show that the proposed algorithm has the best effect on real remote sensing image change detection. PMID:28587299

Analytic reconstruction of magnetic resonance imaging signal obtained from a periodic encoding field.

PubMed

Rybicki, F J; Hrovat, M I; Patz, S

2000-09-01

We have proposed a two-dimensional PERiodic-Linear (PERL) magnetic encoding field geometry B(x,y) = g(y)y cos(q(x)x) and a magnetic resonance imaging pulse sequence which incorporates two fields to image a two-dimensional spin density: a standard linear gradient in the x dimension, and the PERL field. Because of its periodicity, the PERL field produces a signal where the phase of the two dimensions is functionally different. The x dimension is encoded linearly, but the y dimension appears as the argument of a sinusoidal phase term. Thus, the time-domain signal and image spin density are not related by a two-dimensional Fourier transform. They are related by a one-dimensional Fourier transform in the x dimension and a new Bessel function integral transform (the PERL transform) in the y dimension. The inverse of the PERL transform provides a reconstruction algorithm for the y dimension of the spin density from the signal space. To date, the inverse transform has been computed numerically by a Bessel function expansion over its basis functions. This numerical solution used a finite sum to approximate an infinite summation and thus introduced a truncation error. This work analytically determines the basis functions for the PERL transform and incorporates them into the reconstruction algorithm. The improved algorithm is demonstrated by (1) direct comparison between the numerically and analytically computed basis functions, and (2) reconstruction of a known spin density. The new solution for the basis functions also lends proof of the system function for the PERL transform under specific conditions.

Displaying radiologic images on personal computers: image storage and compression--Part 2.

PubMed

Gillespy, T; Rowberg, A H

1994-02-01

This is part 2 of our article on image storage and compression, the third article of our series for radiologists and imaging scientists on displaying, manipulating, and analyzing radiologic images on personal computers. Image compression is classified as lossless (nondestructive) or lossy (destructive). Common lossless compression algorithms include variable-length bit codes (Huffman codes and variants), dictionary-based compression (Lempel-Ziv variants), and arithmetic coding. Huffman codes and the Lempel-Ziv-Welch (LZW) algorithm are commonly used for image compression. All of these compression methods are enhanced if the image has been transformed into a differential image based on a differential pulse-code modulation (DPCM) algorithm. The LZW compression after the DPCM image transformation performed the best on our example images, and performed almost as well as the best of the three commercial compression programs tested. Lossy compression techniques are capable of much higher data compression, but reduced image quality and compression artifacts may be noticeable. Lossy compression is comprised of three steps: transformation, quantization, and coding. Two commonly used transformation methods are the discrete cosine transformation and discrete wavelet transformation. In both methods, most of the image information is contained in a relatively few of the transformation coefficients. The quantization step reduces many of the lower order coefficients to 0, which greatly improves the efficiency of the coding (compression) step. In fractal-based image compression, image patterns are stored as equations that can be reconstructed at different levels of resolution.

Baseline correction combined partial least squares algorithm and its application in on-line Fourier transform infrared quantitative analysis.

PubMed

Peng, Jiangtao; Peng, Silong; Xie, Qiong; Wei, Jiping

2011-04-01

In order to eliminate the lower order polynomial interferences, a new quantitative calibration algorithm "Baseline Correction Combined Partial Least Squares (BCC-PLS)", which combines baseline correction and conventional PLS, is proposed. By embedding baseline correction constraints into PLS weights selection, the proposed calibration algorithm overcomes the uncertainty in baseline correction and can meet the requirement of on-line attenuated total reflectance Fourier transform infrared (ATR-FTIR) quantitative analysis. The effectiveness of the algorithm is evaluated by the analysis of glucose and marzipan ATR-FTIR spectra. BCC-PLS algorithm shows improved prediction performance over PLS. The root mean square error of cross-validation (RMSECV) on marzipan spectra for the prediction of the moisture is found to be 0.53%, w/w (range 7-19%). The sugar content is predicted with a RMSECV of 2.04%, w/w (range 33-68%). Copyright © 2011 Elsevier B.V. All rights reserved.

Comparison of outcomes in patients undergoing defibrillation threshold testing at the time of implantable cardioverter-defibrillator implantation versus no defibrillation threshold testing.

PubMed

Hall, Burr; Jeevanantham, Vinodh; Levine, Ethan; Daubert, James; McNitt, Scott; Hall, Freburr; Jeevanantham, Vinodh; Levine, Ethan; Daubert, James; McNitt, Scott; Hall, Fred Morady And Frank Pelosiburr; Jeevanantham, Vinodh; Levine, Ethan; Daubert, James; McNitt, Scott; Morady, Fred Morady And Frank Pelosid; Pelosi, Frank

2007-01-01

Inability to perform defibrillation threshold (DFT) testing during implantable cardioverter defibrillator (ICD) implantation due to co-morbidities may influence long-term survival. Retrospective review at The University of Michigan (1999-2004) identified 55 patients undergoing ICD implantation without DFT testing ("No-DFT group"). A randomly selected sample of patients (n = 57) undergoing standard DFT testing ("DFT group") was compared in terms of appropriate shocks, clinical shock efficacy and all-cause mortality. DFT testing was withheld due to hypotension, atrial fibrillation with inability to exclude left atrial thrombus, left ventricular thrombus, CHF and/or ischemia. The No-DFT group had a similar appropriate shock rate, but lower total survival (69.1% vs. 91.2%, p = 0.004) than the DFT group. The No-DFT group had a higher incidence of ventricular fibrillation (VF) episodes (9.1% vs. 3.1%, p = 0.037), and deaths attributable to VF (3 of 17 deaths vs. 0 of 5 deaths) compared to the DFT group. Multivariate analysis found a trend toward increased risk of death in the No-DFT group (HR 3.18, 95% CI 0.82-12.41, p = 0.095) after adjusting for baseline differences in gender distribution, NYHA class and prior CABG. In summary, overall mortality was higher in the No-DFT group. More deaths attributable to VF occurred in the No-DFT group. Thus, DFT testing should therefore remain the standard of care. Nevertheless, ICD therapy should not be withheld in patients who meet appropriate implant criteria simply on the basis of clinical scenarios that preclude routine DFT testing. (Cardiol J 2007; 14: 463-469).

Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation.

PubMed

Casida, Mark E; Huix-Rotllant, Miquel

2016-01-01

In their famous paper, Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of N interacting electrons, albeit limited at the time by certain troubling representability questions. As no practical exact form of the exchange-correlation (xc) energy functional was known, the xc-functional had to be approximated, ideally by a local or semilocal functional. Nowadays, however, the realization that Nature is not always so nearsighted has driven us up Perdew's Jacob's ladder to find increasingly nonlocal density/wavefunction hybrid functionals. Time-dependent (TD-) DFT is a younger development which allows DFT concepts to be used to describe the temporal evolution of the density in the presence of a perturbing field. Linear response (LR) theory then allows spectra and other information about excited states to be extracted from TD-DFT. Once again the exact TD-DFT xc-functional must be approximated in practical calculations and this has historically been done using the TD-DFT adiabatic approximation (AA) which is to TD-DFT very similar to what the local density approximation (LDA) is to conventional ground-state DFT. Although some of the recent advances in TD-DFT focus on what can be done within the AA, others explore ways around the AA. After giving an overview of DFT, TD-DFT, and LR-TD-DFT, this chapter focuses on many-body corrections to LR-TD-DFT as one way to build hybrid density-functional/wavefunction methodology for incorporating aspects of nonlocality in time not present in the AA.

[An improved medical image fusion algorithm and quality evaluation].

PubMed

Chen, Meiling; Tao, Ling; Qian, Zhiyu

2009-08-01

Medical image fusion is of very important value for application in medical image analysis and diagnosis. In this paper, the conventional method of wavelet fusion is improved,so a new algorithm of medical image fusion is presented and the high frequency and low frequency coefficients are studied respectively. When high frequency coefficients are chosen, the regional edge intensities of each sub-image are calculated to realize adaptive fusion. The choice of low frequency coefficient is based on the edges of images, so that the fused image preserves all useful information and appears more distinctly. We apply the conventional and the improved fusion algorithms based on wavelet transform to fuse two images of human body and also evaluate the fusion results through a quality evaluation method. Experimental results show that this algorithm can effectively retain the details of information on original images and enhance their edge and texture features. This new algorithm is better than the conventional fusion algorithm based on wavelet transform.

Evaluation of Genetic Algorithm Concepts Using Model Problems. Part 2; Multi-Objective Optimization

NASA Technical Reports Server (NTRS)

Holst, Terry L.; Pulliam, Thomas H.

2003-01-01

A genetic algorithm approach suitable for solving multi-objective optimization problems is described and evaluated using a series of simple model problems. Several new features including a binning selection algorithm and a gene-space transformation procedure are included. The genetic algorithm is suitable for finding pareto optimal solutions in search spaces that are defined by any number of genes and that contain any number of local extrema. Results indicate that the genetic algorithm optimization approach is flexible in application and extremely reliable, providing optimal results for all optimization problems attempted. The binning algorithm generally provides pareto front quality enhancements and moderate convergence efficiency improvements for most of the model problems. The gene-space transformation procedure provides a large convergence efficiency enhancement for problems with non-convoluted pareto fronts and a degradation in efficiency for problems with convoluted pareto fronts. The most difficult problems --multi-mode search spaces with a large number of genes and convoluted pareto fronts-- require a large number of function evaluations for GA convergence, but always converge.

A fast Fourier transform on multipoles (FFTM) algorithm for solving Helmholtz equation in acoustics analysis.

PubMed

Ong, Eng Teo; Lee, Heow Pueh; Lim, Kian Meng

2004-09-01

This article presents a fast algorithm for the efficient solution of the Helmholtz equation. The method is based on the translation theory of the multipole expansions. Here, the speedup comes from the convolution nature of the translation operators, which can be evaluated rapidly using fast Fourier transform algorithms. Also, the computations of the translation operators are accelerated by using the recursive formulas developed recently by Gumerov and Duraiswami [SIAM J. Sci. Comput. 25, 1344-1381(2003)]. It is demonstrated that the algorithm can produce good accuracy with a relatively low order of expansion. Efficiency analyses of the algorithm reveal that it has computational complexities of O(Na), where a ranges from 1.05 to 1.24. However, this method requires substantially more memory to store the translation operators as compared to the fast multipole method. Hence, despite its simplicity in implementation, this memory requirement issue may limit the application of this algorithm to solving very large-scale problems.

Spectroscopic investigation (FTIR spectrum), NBO, HOMO-LUMO energies, NLO and thermodynamic properties of 8-Methyl-N-vanillyl-6-nonenamideby DFT methods

NASA Astrophysics Data System (ADS)

Sherin Percy Prema Leela, J.; Hemamalini, R.; Muthu, S.; Al-Saadi, Abdulaziz A.

2015-07-01

Capsicum a hill grown vegetable is also known as red pepper or chili pepper. Capsaicin(8-Methyl-N-vanillyl-6-nonenamide) is the active component in chili peppers, which is currently used in the treatment of osteoarthritis, psoriasis and cancer. Fourier transform infrared (FT-IR) spectrum of Capsaicin in the solid phase were recorded in the region 4000-400 cm-1 and analyzed. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set and were compared with Fourier transform infrared spectrum. Complete vibrational assignment analysis and correlation of the fundamental modes for the title compound were carried out. The vibrational harmonic frequencies were scaled using scale factor, yielding a good agreement between the experimentally recorded and the theoretically calculated values. Stability of the molecule arising from hyper conjugative interactions, charge delocalization and intra molecular hydrogen bond-like weak interaction has been analyzed using Natural bond orbital (NBO) analysis by using B3LYP/6-311++G(d,p) method. The results show that electron density (ED) in the σ∗ and π∗ antibonding orbitals and second-order delocalization energies E (2) confirm the occurrence of intra molecular charge transfer (ICT) within the molecule. The dipole moment (μ), polarizability (α) and the hyperpolarizability (β) values of the molecule has been computed. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated.

Structural determination of individual chemical species in a mixed system by iterative transformation factor analysis-based X-ray absorption spectroscopy combined with UV-visible absorption and quantum chemical calculation.

PubMed

Ikeda, Atsushi; Hennig, Christoph; Rossberg, André; Tsushima, Satoru; Scheinost, Andreas C; Bernhard, Gert

2008-02-15

A multitechnique approach using extended X-ray absorption fine structure (EXAFS) spectroscopy based on iterative transformation factor analysis (ITFA), UV-visible absorption spectroscopy, and density functional theory (DFT) calculations has been performed in order to investigate the speciation of uranium(VI) nitrate species in acetonitrile and to identify the complex structure of individual species in the system. UV-visible spectral titration suggests that there are four different species in the system, that is, pure solvated species, mono-, di-, and trinitrate species. The pure EXAFS spectra of these individual species are extracted by ITFA from the measured spectral mixtures on the basis of the speciation distribution profile calculated from the UV-visible data. Data analysis of the extracted EXAFS spectra, with the help of DFT calculations, reveals the most probable complex structures of the individual species. The pure solvated species corresponds to a uranyl hydrate complex with an equatorial coordination number (CNeq) of 5, [UO2(H2O)5]2+. Nitrate ions tend to coordinate to the uranyl(VI) ion in a bidentate fashion rather than a unidentate one in acetonitrile for all the nitrate species. The mononitrate species forms the complex of [UO2(H2O)3NO3]+ with a CNeq value of 5, while the di- and trinitrate species have a CNeq value of 6, corresponding to [UO2(H2O)2(NO3)2]0 (D2h) and [UO2(NO3)3]- (D3h), respectively.

Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method

NASA Astrophysics Data System (ADS)

Kuruvilla, Tintu K.; Prasana, Johanan Christian; Muthu, S.; George, Jacob; Mathew, Sheril Ann

2018-01-01

Quantum chemical techniques such as density functional theory (DFT) have become a powerful tool in the investigation of the molecular structure and vibrational spectrum and are finding increasing use in application related to biological systems. The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) techniques are employed to characterize the title compound. The vibrational frequencies were obtained by DFT/B3LYP calculations with 6-31G(d,p) and 6-311 ++G(d,p) as basis sets. The geometry of the title compound was optimized. The vibrational assignments and the calculation of Potential Energy Distribution (PED) were carried out using the Vibrational Energy Distribution Analysis (VEDA) software. Molecular electrostatic potential was calculated for the title compound to predict the reactive sites for electrophilic and nucleophilic attack. In addition, the first-order hyperpolarizability, HOMO and LUMO energies, Fukui function and NBO were computed. The thermodynamic properties of the title compound were calculated at different temperatures, revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. Molecular docking studies were also conducted as part of this study. The paper further explains the experimental results which are in line with the theoretical calculations and provide optimistic evidence through molecular docking that the title compound can act as a good antidepressant. It also provides sufficient justification for the title compound to be selected as a good candidate for further studies related to NLO properties.

Comparison of spectral estimators for characterizing fractionated atrial electrograms

PubMed Central

2013-01-01

Background Complex fractionated atrial electrograms (CFAE) acquired during atrial fibrillation (AF) are commonly assessed using the discrete Fourier transform (DFT), but this can lead to inaccuracy. In this study, spectral estimators derived by averaging the autocorrelation function at lags were compared to the DFT. Method Bipolar CFAE of at least 16 s duration were obtained from pulmonary vein ostia and left atrial free wall sites (9 paroxysmal and 10 persistent AF patients). Power spectra were computed using the DFT and three other methods: 1. a novel spectral estimator based on signal averaging (NSE), 2. the NSE with harmonic removal (NSH), and 3. the autocorrelation function average at lags (AFA). Three spectral parameters were calculated: 1. the largest fundamental spectral peak, known as the dominant frequency (DF), 2. the DF amplitude (DA), and 3. the mean spectral profile (MP), which quantifies noise floor level. For each spectral estimator and parameter, the significance of the difference between paroxysmal and persistent AF was determined. Results For all estimators, mean DA and mean DF values were higher in persistent AF, while the mean MP value was higher in paroxysmal AF. The differences in means between paroxysmals and persistents were highly significant for 3/3 NSE and NSH measurements and for 2/3 DFT and AFA measurements (p<0.001). For all estimators, the standard deviation in DA and MP values were higher in persistent AF, while the standard deviation in DF value was higher in paroxysmal AF. Differences in standard deviations between paroxysmals and persistents were highly significant in 2/3 NSE and NSH measurements, in 1/3 AFA measurements, and in 0/3 DFT measurements. Conclusions Measurements made from all four spectral estimators were in agreement as to whether the means and standard deviations in three spectral parameters were greater in CFAEs acquired from paroxysmal or in persistent AF patients. Since the measurements were consistent, use of two or more of these estimators for power spectral analysis can be assistive to evaluate CFAE more objectively and accurately, which may lead to improved clinical outcome. Since the most significant differences overall were achieved using the NSE and NSH estimators, parameters measured from their spectra will likely be the most useful for detecting and discerning electrophysiologic differences in the AF substrate based upon frequency analysis of CFAE. PMID:23855345

Bravyi-Kitaev Superfast simulation of electronic structure on a quantum computer.

PubMed

Setia, Kanav; Whitfield, James D

2018-04-28

Present quantum computers often work with distinguishable qubits as their computational units. In order to simulate indistinguishable fermionic particles, it is first required to map the fermionic state to the state of the qubits. The Bravyi-Kitaev Superfast (BKSF) algorithm can be used to accomplish this mapping. The BKSF mapping has connections to quantum error correction and opens the door to new ways of understanding fermionic simulation in a topological context. Here, we present the first detailed exposition of the BKSF algorithm for molecular simulation. We provide the BKSF transformed qubit operators and report on our implementation of the BKSF fermion-to-qubits transform in OpenFermion. In this initial study of a hydrogen molecule we have compared BKSF, Jordan-Wigner, and Bravyi-Kitaev transforms under the Trotter approximation. The gate count to implement BKSF is lower than Jordan-Wigner but higher than Bravyi-Kitaev. We considered different orderings of the exponentiated terms and found lower Trotter errors than the previously reported for Jordan-Wigner and Bravyi-Kitaev algorithms. These results open the door to the further study of the BKSF algorithm for quantum simulation.

Multifractal surrogate-data generation algorithm that preserves pointwise Hölder regularity structure, with initial applications to turbulence

NASA Astrophysics Data System (ADS)

Keylock, C. J.

2017-03-01

An algorithm is described that can generate random variants of a time series while preserving the probability distribution of original values and the pointwise Hölder regularity. Thus, it preserves the multifractal properties of the data. Our algorithm is similar in principle to well-known algorithms based on the preservation of the Fourier amplitude spectrum and original values of a time series. However, it is underpinned by a dual-tree complex wavelet transform rather than a Fourier transform. Our method, which we term the iterated amplitude adjusted wavelet transform can be used to generate bootstrapped versions of multifractal data, and because it preserves the pointwise Hölder regularity but not the local Hölder regularity, it can be used to test hypotheses concerning the presence of oscillating singularities in a time series, an important feature of turbulence and econophysics data. Because the locations of the data values are randomized with respect to the multifractal structure, hypotheses about their mutual coupling can be tested, which is important for the velocity-intermittency structure of turbulence and self-regulating processes.

An accurate surface topography restoration algorithm for white light interferometry

NASA Astrophysics Data System (ADS)

Yuan, He; Zhang, Xiangchao; Xu, Min

2017-10-01

As an important measuring technique, white light interferometry can realize fast and non-contact measurement, thus it is now widely used in the field of ultra-precision engineering. However, the traditional recovery algorithms of surface topographies have flaws and limits. In this paper, we propose a new algorithm to solve these problems. It is a combination of Fourier transform and improved polynomial fitting method. Because the white light interference signal is usually expressed as a cosine signal whose amplitude is modulated by a Gaussian function, its fringe visibility is not constant and varies with different scanning positions. The interference signal is processed first by Fourier transform, then the positive frequency part is selected and moved back to the center of the amplitude-frequency curve. In order to restore the surface morphology, a polynomial fitting method is used to fit the amplitude curve after inverse Fourier transform and obtain the corresponding topography information. The new method is then compared to the traditional algorithms. It is proved that the aforementioned drawbacks can be effectively overcome. The relative error is less than 0.8%.

A single scan skeletonization algorithm: application to medical imaging of trabecular bone

NASA Astrophysics Data System (ADS)

Arlicot, Aurore; Amouriq, Yves; Evenou, Pierre; Normand, Nicolas; Guédon, Jean-Pierre

2010-03-01

Shape description is an important step in image analysis. The skeleton is used as a simple, compact representation of a shape. A skeleton represents the line centered in the shape and must be homotopic and one point wide. Current skeletonization algorithms compute the skeleton over several image scans, using either thinning algorithms or distance transforms. The principle of thinning is to delete points as one goes along, preserving the topology of the shape. On the other hand, the maxima of the local distance transform identifies the skeleton and is an equivalent way to calculate the medial axis. However, with this method, the skeleton obtained is disconnected so it is required to connect all the points of the medial axis to produce the skeleton. In this study we introduce a translated distance transform and adapt an existing distance driven homotopic algorithm to perform skeletonization with a single scan and thus allow the processing of unbounded images. This method is applied, in our study, on micro scanner images of trabecular bones. We wish to characterize the bone micro architecture in order to quantify bone integrity.

Adaptive Filtering in the Wavelet Transform Domain via Genetic Algorithms

DTIC Science & Technology

2004-08-06

wavelet transforms. Whereas the term “evolved” pertains only to the altered wavelet coefficients used during the inverse transform process. 2...words, the inverse transform produces the original signal x(t) from the wavelet and scaling coefficients. )()( ,, tdtx nk n nk k ψ...reconstruct the original signal as accurately as possible. The inverse transform reconstructs an approximation of the original signal (Burrus

Application of affinity propagation algorithm based on manifold distance for transformer PD pattern recognition

NASA Astrophysics Data System (ADS)

Wei, B. G.; Huo, K. X.; Yao, Z. F.; Lou, J.; Li, X. Y.

2018-03-01

It is one of the difficult problems encountered in the research of condition maintenance technology of transformers to recognize partial discharge (PD) pattern. According to the main physical characteristics of PD, three models of oil-paper insulation defects were set up in laboratory to study the PD of transformers, and phase resolved partial discharge (PRPD) was constructed. By using least square method, the grey-scale images of PRPD were constructed and features of each grey-scale image were 28 box dimensions and 28 information dimensions. Affinity propagation algorithm based on manifold distance (AP-MD) for transformers PD pattern recognition was established, and the data of box dimension and information dimension were clustered based on AP-MD. Study shows that clustering result of AP-MD is better than the results of affinity propagation (AP), k-means and fuzzy c-means algorithm (FCM). By choosing different k values of k-nearest neighbor, we find clustering accuracy of AP-MD falls when k value is larger or smaller, and the optimal k value depends on sample size.

Implementation of the semiclassical quantum Fourier transform in a scalable system.

PubMed

Chiaverini, J; Britton, J; Leibfried, D; Knill, E; Barrett, M D; Blakestad, R B; Itano, W M; Jost, J D; Langer, C; Ozeri, R; Schaetz, T; Wineland, D J

2005-05-13

We report the implementation of the semiclassical quantum Fourier transform in a system of three beryllium ion qubits (two-level quantum systems) confined in a segmented multizone trap. The quantum Fourier transform is the crucial final step in Shor's algorithm, and it acts on a register of qubits to determine the periodicity of the quantum state's amplitudes. Because only probability amplitudes are required for this task, a more efficient semiclassical version can be used, for which only single-qubit operations conditioned on measurement outcomes are required. We apply the transform to several input states of different periodicities; the results enable the location of peaks corresponding to the original periods. This demonstration incorporates the key elements of a scalable ion-trap architecture, suggesting the future capability of applying the quantum Fourier transform to a large number of qubits as required for a useful quantum factoring algorithm.