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Weighted Multi-sensor Data Level Fusion Method of Vibration Signal Based on Correlation Function 被引量:7
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作者 BIN Guangfu JIANG Zhinong +1 位作者 LI Xuejun DHILLON B S 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2011年第5期899-904,共6页
As the differences of sensor's precision and some random factors are difficult to control,the actual measurement signals are far from the target signals that affect the reliability and precision of rotating machinery... As the differences of sensor's precision and some random factors are difficult to control,the actual measurement signals are far from the target signals that affect the reliability and precision of rotating machinery fault diagnosis.The traditional signal processing methods,such as classical inference and weighted averaging algorithm usually lack dynamic adaptability that is easy for trends to cause the faults to be misjudged or left out.To enhance the measuring veracity and precision of vibration signal in rotary machine multi-sensor vibration signal fault diagnosis,a novel data level fusion approach is presented on the basis of correlation function analysis to fast determine the weighted value of multi-sensor vibration signals.The approach doesn't require knowing the prior information about sensors,and the weighted value of sensors can be confirmed depending on the correlation measure of real-time data tested in the data level fusion process.It gives greater weighted value to the greater correlation measure of sensor signals,and vice versa.The approach can effectively suppress large errors and even can still fuse data in the case of sensor failures because it takes full advantage of sensor's own-information to determine the weighted value.Moreover,it has good performance of anti-jamming due to the correlation measures between noise and effective signals are usually small.Through the simulation of typical signal collected from multi-sensors,the comparative analysis of dynamic adaptability and fault tolerance between the proposed approach and traditional weighted averaging approach is taken.Finally,the rotor dynamics and integrated fault simulator is taken as an example to verify the feasibility and advantages of the proposed approach,it is shown that the multi-sensor data level fusion based on correlation function weighted approach is better than the traditional weighted average approach with respect to fusion precision and dynamic adaptability.Meantime,the approach is adaptable and easy to use,can be applied to other areas of vibration measurement. 展开更多
关键词 vibration signal MULTI-SENSOR data level fusion correlation function weighted value
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Effect of source size and emission time on the p–p momentum correlation function in the two-proton emission process 被引量:4
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作者 Long Zhou De-Qing Fang 《Nuclear Science and Techniques》 SCIE CAS CSCD 2020年第5期64-69,共6页
The effect of source size and emission time on the proton-proton(p-p)momentum correlation function(Cpp(q))has been studied systematically.Assuming a spherical Gaussian source with space and time profile according to t... The effect of source size and emission time on the proton-proton(p-p)momentum correlation function(Cpp(q))has been studied systematically.Assuming a spherical Gaussian source with space and time profile according to the function S(r,t)~exp(-r2/2 r02-t/τ)in the correlation function calculation code(CRAB),the results indicate that one Cpp(q)distribution corresponds to a unique combination of source size r0 and emission timeτ.Considering the possible nuclear deformation from a spherical nucleus,an ellipsoidal Gaussian source characterized by the deformation parameter∈=ΔR/R has been simulated.There is almost no difference of Cpp(q)between the results of spherically and ellipsoidally shaped sources with small deformation.These results indicate that a unique source size r0 and emission time could be extracted from the p-p momentum correlation function,which is especially important for identifying the mechanism of twoproton emission from proton-rich nuclei.Furthermore,considering the possible existence of cluster structures within a nucleus,the double Gaussian source is assumed.The results show that the p-p momentum correlation function for a source with or without cluster structures has large systematical differences with the variance of r0 andτ.This may provide a possible method for experimentally observing the cluster structures in proton-rich nuclei. 展开更多
关键词 Two-proton EMISSION p–p MOMENTUM correlation function SOURCE SIZE EMISSION time
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Correlation Degree and Correlation Coefficient of Multi-Output Functions 被引量:1
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作者 JUGui-zhi ZHAOYa-qun 《Wuhan University Journal of Natural Sciences》 EI CAS 2005年第1期195-198,共4页
We present definitions of the correlation degree and correlation coefficient of multi-output functions. Two relationships about the correlation degree of multi-output functions are proved. One is between the correlati... We present definitions of the correlation degree and correlation coefficient of multi-output functions. Two relationships about the correlation degree of multi-output functions are proved. One is between the correlation degree and independency, the other is between the correlation degree and balance. Especially the paper discusses the correlation degree of affine multioutput functions. We demonstrate properties of the correlation coefficient of multi-output functions. One is the value range of the correlation coefficient, one is the relationship between the correlation coefficient and independency, and another is the sufficient and necessary condition that two multi-output functions are equivalent to each other. 展开更多
关键词 Key words multi output functions independency correlation degree BALANCE correlation coefficient
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Criterion for Blind Signals Separation Based on Correlation Function 被引量:1
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作者 宋友 柳重堪 李其汉 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2003年第3期162-168,共7页
Blind separation of source signals usually relies either on the condition of statistically independence or involving their higher-order cumulants. The model of two channels signal separation is considered. A criterion... Blind separation of source signals usually relies either on the condition of statistically independence or involving their higher-order cumulants. The model of two channels signal separation is considered. A criterion based on correlation functions is proposed. It is proved that the signals can be separated, using only the condition of noncorrelation. An algorithm is derived, which only involves the solution to quadric nonlinear equations. 展开更多
关键词 blind signals separation independent component analysis CUMULANTS correlation function
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Influence of Noise on Time Evolution of Intensity Correlation Function 被引量:2
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作者 CHENG Qing-Hua CAO Li +1 位作者 XU Da Hai WU Da-Jin 《Communications in Theoretical Physics》 SCIE CAS CSCD 2005年第5X期867-872,共6页
Using the linear approximation method, we have studied how the correlation function C(t) of the laser intensity changes with time in the loss-noise model of the single-mode laser driven by the colored pump noise wit... Using the linear approximation method, we have studied how the correlation function C(t) of the laser intensity changes with time in the loss-noise model of the single-mode laser driven by the colored pump noise with signal modulation and the quantum noise with cross-correlation between the real and imaginary parts. We have found that when the pump noise self-correlation time T changes, (i) in the case of r 〈〈 1, the C(t) vs. t curve experiences a changing process from the monotonous descending to monotonous rise, and finally to the appearance of a maximum; (ii) in the case of r 〉〉 1, the curve only exhibits periodically surging with descending envelope. When r 〈〈 i and T does not change, with the increase of the pump noise intensity P, the curve experiences a repeated changing process, that is, from the monotonous descending to the appearance of a maximum, then to monotonous rise, and finally to the appearance of a maximum again. With the increase of the quantum noise intensity O,, the curve experiences a changing process from the monotonous rise to the appearance of a maximum, and finally to the monotonous descending. The increase of the quantum noise with cross-correlation between the real and imaginary parts will lead to the fall of the whole curve, but not affect the form of the time evolution of C(t). 展开更多
关键词 noise single-mode laser intensity correlation function
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Temporal variation of noise correlation function(NCF) in Beijing and surroundings:Its relation with climate events and implications 被引量:1
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作者 Changsheng Jiang Zhongliang Wu 《Earthquake Science》 CSCD 2009年第1期75-81,共7页
Noise correlation function (NCF) was calculated using the data of the Beijing Capital-Area Telemetered Digital Seismograph Network from June 12 to September 12, 2005. Signal-to-noise ratio (SNR) is used to charact... Noise correlation function (NCF) was calculated using the data of the Beijing Capital-Area Telemetered Digital Seismograph Network from June 12 to September 12, 2005. Signal-to-noise ratio (SNR) is used to characterize the quality of NCF at each station pair. The SNR (in dB) is shown to be dependent on the separation distance R of the station pair via SNR= A -BlogR. 'Normalized average SNR' for all the station pairs can then be calculated, as represented by the value of SNR taking R = 250 km in the empirical SNR-R relation, to measure the overall quality of the NCF result. The 'normalized average SNR' of the NCF shows temporal variation and is apparently dependent on the root-mean-square (RMS) velocity of the microseism. The result obtained by this experiment provides clues to the explanation of the properties of NCF, such as the dominant mechanism underlying (diffuse wave fields or uncorrelated sources), and the dependence of SNR on the time length of recordings. 展开更多
关键词 noise correlation function Beijing and surroundings signal-to-noise ratio
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MODAL PARAMETERS EXTRACTION WITH CROSS CORRELATION FUNCTION AND CROSS POWER SPECTRUM UNDER UNKNOWN EXCITATION 被引量:1
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作者 郑敏 申凡 +1 位作者 陈怀海 鲍明 《Chinese Journal of Aeronautics》 SCIE EI CSCD 2000年第1期19-23,共5页
In most of real operational conditions only response data are measurable while the actual excitations are unknown, so modal parameter must be extracted only from responses. This paper gives a theoretical formulation f... In most of real operational conditions only response data are measurable while the actual excitations are unknown, so modal parameter must be extracted only from responses. This paper gives a theoretical formulation for the cross-correlation functions and cross-power spectra between the outputs under the assumption of white-noise excitation. It widens the field of modal analysis under ambient excitation because many classical methods by impulse response functions or frequency response functions can be used easily for modal analysis under unknown excitation. The Polyreference Complex Exponential method and Eigensystem Realization Algorithm using cross-correlation functions in time domain and Orthogonal Polynomial method using cross-power spectra in frequency domain are applied to a steel frame to extract modal parameters under operational conditions. The modal properties of the steel frame from these three methods are compared with those from frequency response functions analysis. The results show that the modal analysis method using cross-correlation functions or cross-power spectra presented in this paper can extract modal parameters efficiently under unknown excitation. 展开更多
关键词 Algorithms correlation methods Dynamic response Eigenvalues and eigenfunctions Frequency domain analysis functions Modal analysis Parameter estimation Structural frames Time domain analysis Vibrations (mechanical) White noise
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Walsh Spectral Characteristics and the Auto-Correlation Function Characteristics of Forming Orthomorphic Permutations of Multi-Output Functions 被引量:4
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作者 ZHAO Yaqun WANG Jue 《Wuhan University Journal of Natural Sciences》 CAS 2006年第6期1895-1898,共4页
Orthomorphic permutations have good characteristics in cryptosystems. In this paper, by using of knowledge about relation between orthomorphic permutations and multi-output functions, and conceptions of the generalize... Orthomorphic permutations have good characteristics in cryptosystems. In this paper, by using of knowledge about relation between orthomorphic permutations and multi-output functions, and conceptions of the generalized Walsh spectrum of multi-output functions and the auto-correlation function of multi-output functions to investigate the Walsh spectral characteristics and the auto-correlation function characteristics of orthormophic permutations, several results are obtained. 展开更多
关键词 orthomorphic permutation multi-output functions walsh spectral auto-correlation function
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Simulation study of the two-time intensity correlation function of a two-mode laser system with both pump and quantum noises
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作者 向友林 梅冬成 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第1期131-135,共5页
This paper investigates the two-time intensity correlation function of a two-mode ring laser system subjected to both pump and quantum noises by stochastic simulation. It finds that the decay rate of the intensity cor... This paper investigates the two-time intensity correlation function of a two-mode ring laser system subjected to both pump and quantum noises by stochastic simulation. It finds that the decay rate of the intensity correlation function of one mode gets faster with decreasing values of relevant parameters, i.e., the coupling constant ξ, the cross-correlation coefficient A, the difference of the pump parameters Aa and the pump parameter al; however, its variations get complex in the other mode when relevant parameters are changed. The investigating results also show that the effects of the mode competition on intensity correlation function are obvious. 展开更多
关键词 two-mode laser correlated noises correlation function
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Spin-correlation function of the fully frustrated Ising model and ±J Ising spin glass on a square lattice
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作者 M Y Ali J Poulter 《Chinese Physics B》 SCIE EI CAS CSCD 2013年第6期549-552,共4页
In this work we study the correlation function of the ground state of a two-dimensional fully frustrated Ising model as well as spin glass. The Pfaffian method is used to calculate free energy and entropy as well as t... In this work we study the correlation function of the ground state of a two-dimensional fully frustrated Ising model as well as spin glass. The Pfaffian method is used to calculate free energy and entropy as well as the correlation function. We estimate the exponent of spin correlation function for the fully frustrated model and spin glass. In this paper an overview of the latest results on the spin correlation function is presented. 展开更多
关键词 spin glass correlation function EXPONENT square lattice
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Improvement of a new rotation function for molecular replacement by designing new scoring functions and dynamic correlation coefficient
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作者 江凡 丁玮 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第10期354-359,共6页
A previously published new rotation function has been improved by using a dynamic correlation coefficient as well as two new scoring functions of relative entropy and mean-square-residues to make the rotation function... A previously published new rotation function has been improved by using a dynamic correlation coefficient as well as two new scoring functions of relative entropy and mean-square-residues to make the rotation function more robust and independent of a specific set of weights for scoring and ranking. The previously described new rotation function calculates the rotation function of molecular replacement by matching the search model directly with the Patterson vector map. The signal-to-noise ratio for the correct match was increased by averaging all the matching peaks. Several matching scores were employed to evaluate the goodness of matching. These matching scores were then combined into a single total score by optimizing a set of weights using the linear regression method. It was found that there exists an optimal set of weights that can be applied to the global rotation search and the correct solution can be ranked in the top 100 or less. However, this set of optimal weights in general is dependent on the search models and the crystal structures with different space groups and cell parameters. In this work, we try to solve this problem by designing a dynamic correlation coefficient. It is shown that the dynamic correlation coefficient works for a variety of space groups and cell parameters in the global search of rotation function. We also introduce two new matching scores: relative entropy and mean-square-residues. Last but not least, we discussed a valid method for the optimization of the adjustable parameters for matching vectors. 展开更多
关键词 molecular replacement rotation function global search correlation coefficient
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Simulation study of the effects of time delay on the correlation function of a bistable system with correlated noises
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作者 杜鲁春 戴祖诚 梅冬成 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第8期151-155,共5页
The effects of time delay on the fluctuation properties of a bistable system are investigated by simulating its normalised correlation function C(s). Three cases including linear delay, cubic delay and global delay ... The effects of time delay on the fluctuation properties of a bistable system are investigated by simulating its normalised correlation function C(s). Three cases including linear delay, cubic delay and global delay in the system are considered respectively. The simulation results indicate that the linear delay enhances the fluctuation of the system (reduces the stability of the system) while the cubic delay and global delay weaken it (enforce the stability of the system), and the effect of cubic delay is more pronounced than the linear delay and global delay. 展开更多
关键词 bistable system time delay correlation function
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Evaluation of right ventricular volume and systolic function in normal fetuses using intelligent spatiotemporal image correlation
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作者 Jia-Xing Sun Ai-Lu Cai Li-Mei Xie 《World Journal of Clinical Cases》 SCIE 2019年第15期2003-2012,共10页
BACKGROUND Heart defects are the most common congenital malformations in fetuses.Fetal cardiac structure and function abnormalities lead to changes in ventricular volume.As ventricular volume is an important index for... BACKGROUND Heart defects are the most common congenital malformations in fetuses.Fetal cardiac structure and function abnormalities lead to changes in ventricular volume.As ventricular volume is an important index for evaluating fetal cardiovascular development,an effective and reliable method for measuring fetal ventricular volume and cardiac function is necessary for accurate ultrasonic diagnosis and effective clinical treatment.The new intelligent spatiotemporal image correlation(iSTIC)technology acquires high-resolution volumetric images.In this study,the iSTIC technique was used to measure right ventricular volume and to evaluate right ventricular systolic function to provide a more accurate and convenient evaluation of fetal heart function.AIM To investigate the value of iSTIC in evaluating right ventricular volume and systolic function in normal fetuses.METHODS Between October 2014 and September 2015,a total of 123 pregnant women received prenatal ultrasound examinations in our hospital.iSTIC technology was used to acquire the entire fetal cardiac volume with off-line analysis using QLAB software.Cardiac systolic and diastolic phases were defined by opening of the atrioventricular valve and the subsequent closure of the atrioventricular valve.The volumetric data of the two phases were measured by manual tracking and summation of multiple slices and recording of the right ventricular end-systolic volume and the right ventricular end-diastolic volume.The data were used to calculate the right stroke volume,the right cardiac output,and the right ejection fraction.The correlations of changes between the above-mentioned indices and gestational age were analyzed.The right ventricular volumes of 30 randomly selected cases were measured twice by the same sonographer,and the intraobserver agreement measurements were calculated.RESULTS Among the 123 normal fetuses,the mean right ventricular end-diastolic volume increased from 0.99±0.34 mL at 22 wk gestation to 3.69±0.36 mL at 35+6 wk gestation.The mean right ventricular end-systolic volume increased from 0.43±0.18 mL at 22 wk gestation to 1.36±0.22 mL at 35+6 wk gestation.The mean right stroke volume increased from 0.62±0.29 mL at 22 wk gestation to 2.33±0.18 mL at 35+6 wk gestation.The mean right cardiac output increased from 92.23±40.67 mL/min at 22 wk gestation to 335.83±32.75 mL/min at 35+6 wk gestation.Right ventricular end-diastolic volume,right ventricular end-systolic volume,right stroke volume,and right cardiac output all increased with gestational age and the correlations were linear(P<0.01).Right ejection fraction had no apparent correlation with gestational age(P>0.05).CONCLUSION Fetal right ventricular volume can be quantitatively measured using iSTIC technology with relative ease and high repeatability.iSTIC technology is expected to provide a new method for clinical evaluation of fetal cardiac function. 展开更多
关键词 ULTRASONOGRAPHY FETUS INTELLIGENT SPATIOTEMPORAL image correlation Right VENTRICULAR volume Cardiac function
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Momentum distribution and non-local high order correlation functions of 1D strongly interacting Bose gas
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作者 EJKP Nandani Xi-Wen Guan 《Chinese Physics B》 SCIE EI CAS CSCD 2018年第7期138-151,共14页
The Lieb-Liniger model is a prototypical integrable model and has been turned into the benchmark physics in theoretical and numerical investigations of low-dimensional quantum systems. In this note, we present various... The Lieb-Liniger model is a prototypical integrable model and has been turned into the benchmark physics in theoretical and numerical investigations of low-dimensional quantum systems. In this note, we present various methods for calculating local and nonlocal M-particle correlation functions, momentum distribution, and static structure factor. In particular, using the Bethe ansatz wave function of the strong coupling Lieb-Liniger model, we analytically calculate the two-point correlation function, the large moment tail of the momentum distribution, and the static structure factor of the model in terms of the fractional statistical parameter a = 1 - 2/γ, where γ, is the dimensionless interaction strength. We also discuss the Tan's adiabatic relation and other universal relations for the strongly repulsive Lieb-Liniger model in terms of the fractional statistical parameter. 展开更多
关键词 correlation function momentum distributions structure factor contact
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Dynamical correlation functions of the quadratic coupling spin-Boson model
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作者 郑大川 同宁华 《Chinese Physics B》 SCIE EI CAS CSCD 2017年第6期81-86,共6页
The spin-boson model with quadratic coupling is studied using the bosonic numerical renormalization group method.We focus on the dynamical auto-correlation functions CO(ω), with the operator taken as σx, σz, and ... The spin-boson model with quadratic coupling is studied using the bosonic numerical renormalization group method.We focus on the dynamical auto-correlation functions CO(ω), with the operator taken as σx, σz, and X, respectively. In the weak-coupling regime α 〈 αc, these functions show power law ω-dependence in the small frequency limit, with the powers 1 + 2s, 1 + 2s, and s, respectively. At the critical point α = αc of the boson-unstable quantum phase transition, the critical exponents yO of these correlation functions are obtained as yσx= yσz= 1-2s and yX=-s, respectively. Here s is the bath index and X is the boson displacement operator. Close to the spin flip point, the high frequency peak of Cσx(ω) is broadened significantly and the line shape changes qualitatively, showing enhanced dephasing at the spin flip point. 展开更多
关键词 quadratic-coupling spin-boson model numerical renormalization group quantum phase transition dynamical correlation function
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Boundary Correlation Functions of the gl(1|1) Supersymmetric Vertex Model
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作者 ZHANG Chen-Jun ZHOU Jian-Hua YUE Rui-Hong 《Communications in Theoretical Physics》 SCIE CAS CSCD 2008年第7期17-22,共6页
The gl(1/1) supersymmetric vertex model with domain wall boundary conditions (DWBC) on an N × N square lattice is considered. We derive the reduction formulae for the one-point boundary correlation functions ... The gl(1/1) supersymmetric vertex model with domain wall boundary conditions (DWBC) on an N × N square lattice is considered. We derive the reduction formulae for the one-point boundary correlation functions of the model. The determinant representation for the boundary correlation functions is also obtained. 展开更多
关键词 domain wall boundary conditions partition function boundary correlation function
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The Influence Function of the Correlation Indexes in a Two-by-Two Table
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作者 Giovanni Girone Fabio Manca Claudia Marin 《Applied Mathematics》 2014年第21期3411-3420,共10页
In this paper we examine 5 indexes (the two Yule’s indexes, the chi square, the odds ratio and an elementary index) of a two-by-two table, which estimate the correlation coefficient ρ in a bivariate Bernoulli distri... In this paper we examine 5 indexes (the two Yule’s indexes, the chi square, the odds ratio and an elementary index) of a two-by-two table, which estimate the correlation coefficient ρ in a bivariate Bernoulli distribution. We will find the compact expression of the influence functions, which allow the quantification of the effect of an infinitesimal contamination of the probability of any pair of attributes of the bivariate random variable distributed according to the above-mentioned model. We prove that the only unbiased index is the chi square. In order to determine the indexes, which are less sensitive to contamination, we obtain the expressions of three synthetic measures of the influence function, which are the maximum contamination (gross sensitivity error), the mean square deviation and the variance. These results, even if don’t allow a definitive assessment of the overall optimum properties of the five indexes, as not all of them are unbiased, nevertheless they allow to appreciating the synthetic entity of the effect of the contaminations in the estimation of the parameter ρ of the bivariate Bernoulli distribution. 展开更多
关键词 Two-by-Two TABLE Influence function correlation Indexes GROSS Sensitivity Error Mean Square Deviation Asymptotic Variance
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Intensity Correlation Function of a Single-Mode Laser Driven by Colored Cross-Correlation Noises in Modulation of a Bias Signal
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作者 HANLi-Bo CAOLi +1 位作者 YANGHong-Quan WUDa-Jin 《Communications in Theoretical Physics》 SCIE CAS CSCD 2005年第4期666-670,共5页
By using the linear approximation method, the intensity correlation function is calculated for a single-mode laser modulated by a bias signal and driven by colored pump and quantum noises with colored cross-correlatio... By using the linear approximation method, the intensity correlation function is calculated for a single-mode laser modulated by a bias signal and driven by colored pump and quantum noises with colored cross-correlation. We found that, when the correlation time between the two noises is very short, the behavior of the intensity correlation function versus the time, in addition to decreasing monotonously, also exhibits several cases, such as one maximum, one minimum, and two extrema. When the correlation time between the two noises is very long, the behavior of the intensity correlation function exhibits oscillation and the envelope is similar to the case of short cross-correlation time. 展开更多
关键词 linear approximation method intensity correlation function bias signal modulation oscillation
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The Pursuit of Fallacy in Density Functional Theory: The Quest for Exchange and Correlation, the Rigorous Treatment of Exchange in the Kohn-Sham Formalism and the Continuing Search for Correlation
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作者 A. Gonis 《World Journal of Condensed Matter Physics》 2014年第3期200-225,共26页
As pointed out in the paper preceding this one, in the case of functionals whose independent variable must obey conditions of integral normalization, conventional functional differentiation, defined in terms of an arb... As pointed out in the paper preceding this one, in the case of functionals whose independent variable must obey conditions of integral normalization, conventional functional differentiation, defined in terms of an arbitrary test function, is generally inapplicable and functional derivatives with respect to the density must be evaluated through the alternative and widely used limiting procedure based on the Dirac delta function. This leads to the determination of the rate of change of the dependent variable with respect to its independent variable at each isolated pair, , that may not be part of a functional (a set of ordered pairs). This extends the concept of functional derivative to expectation values of operators with respect to wave functions leading to a density even if the wave functions (and expectation values) do not form functionals. This new formulation of functional differentiation forms the basis for the study of the mathematical integrity of a number of concepts in density functional theory (DFT) such as the existence of a universal functional of the density, of orbital-free density functional theory, the derivative discontinuity of the exchange and correlation functional and the extension of DFT to open systems characterized by densities with fractional normalization. It is shown that no universal functional exists but, rather, a universal process based only on the density and independent of the possible existence of a potential, leads to unique functionals of the density determined through the minimization procedure of the constrained search. The mathematical integrity of two methodologies proposed for the treatment of the Coulomb interaction, the self-interaction free method and the optimized effective potential method is examined and the methodologies are compared in terms of numerical calculations. As emerges from this analysis, the optimized effective potential method is found to be numerically approximate but formally invalid, contrary to the rigorously exact results of the self-interaction-free method. 展开更多
关键词 DENSITY functionAL THEORY Variational Properties of DENSITY functionAL THEORY Self-Interaction Error Optimized Effective Potential functionAL DERIVATIVE Parametric DERIVATIVE functionAL Rate of Change DERIVATIVE Discontinuity Orbital-Free DENSITY functionAL THEORY EXCHANGE and correlation functionAL
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Exchange-Correlation Functional Comparison of Electronic Energies in Atoms Using a Grid Basis
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作者 Anthony D. Ryan Andres Gama +1 位作者 Frank Felerski William D. Parker 《Journal of Applied Mathematics and Physics》 2022年第11期3392-3407,共16页
Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies prov... Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies provide a benchmark for the validation of new software to calculate such potentials. In addition, basic atomic-scale electronic properties such as the (first) ionization energy provide a simple check on the approximation used in the calculation method. We present a comparison of the total energies and ionization energies of atoms Z = 1 - 92 calculated in density functional theory with several levels of exchange-correlation functional and the Hartree-Fock method, comparing ionization energies to experiment. We also investigate the role of relativistic treatment on these energies. 展开更多
关键词 Density functional Theory Hartree-Fock Theory Electronic Energies Exchange-correlation Potential Exchange and correlation functional Ionization Energy
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