一种基于量子机制的分类属性数据模糊聚类算法

分类属性数据的样本间的分布不平衡、样本的分布与空间距离无关的特点与量子力学中粒子的分布状态由能量决定、粒子分布具有不平衡性的特点相似。基于此,参照量子聚类QC算法确定聚类中心的聚类策略,重写距离量子势能公式,定义相似性度量测度和相异性度量测度的新概念,提出了针对分类属性数据的量子聚类CQC算法,并对算法的聚类有效性进行了研究,通过同其它几个已有的算法的仿真实验比较,证明该算法是有效的、有一定的可扩展性,算法的一些性能优于已有的其它几个算法。

一种改进的量子聚类算法

介绍了概率波函数、薛定锷方程、量子势能和量子聚类(Quantum clustering,QC)算法。给出了量子势能确定聚类中心的量子力学依据,强调其重点在于聚类中心的确定而非聚类边界;指出了QC算法中的波函数相当于一个核函数,其中的尺度参数的实质是核宽度调节参数,并给出一种有关它的直方图估算方法。基于此,本文提出一种基于核宽度调节参数估算的改进的量子聚类(Parameter-estimated quantum clustering,PeQC)算法,可克服QC算法中要通过多次训练来最后选取参数的不足。通过与QC算法的实验比较,证明该算法有较高的聚类效能,比标准量子聚类算法简单可行、易操作。

异构属性数据的量子聚类方法研究

研究了异构属性数据的聚类问题。通过挖掘样本中的结构信息,用加权的Mahalanobis距离来度量异构样本的相异性;根据分类属性数据的分布与粒子在量子势能场中的分布不平衡的相似性,重写量子势能公式为距离量子势能的形式,提出了一种新的异构属性数据量子聚类WMDQC算法。通过进一步集成该算法和AHC算法为WMDQCM聚类方法,用AHC算法更高效地挖掘样本中有利于聚类的结构线索。实验结果表明,方法具有比较优势,显著地改善了聚类性能,具有一定的实用价值。

一种量子聚类的改进算法

介绍了量子势能、量子力学中粒子的分布机制和量子聚类算法,给出了量子聚类QC算法的物理理论根据,指出了量子聚类算法的优点和不足,提出了一种基于度量距离改变的量子聚类算法DQC,该算法对IRIS样本的聚类准确率比QC算法高出了8个百分点,实验结果证明了该算法的有效性。

基于量子聚类的异常入侵检测研究

研究提出了一种混合属性样本的量子聚类算法,并应用于入侵检测的研究。通过给出一种新的混合属性的相异性度量方式和挖掘样本中的结构信息,并用量子势能确定聚类中心,提出了一种新的距离量子聚类MDQC(Weighted Mahalanobis Distance_based Quantum Clustering)算法,该算法具有自学习能力。并基于该算法提出了一种新的异常检测方法。仿真实验表明,该检测方法是有效的,有一定的实用价值。

量子光学优化算法

通过分析光学优化算法的特性,将光学优化算法中每个光源点都用量子空间中的一个粒子来描述,利用群体智慧的聚集性,建立了光学优化算法的量子势能场模型,并根据势能场模型的群体自组织性和协同性等特点提出了量子光学优化算法。通过对多个经典测试函仿真分析,得出量子光学优化算法在量子力学收敛理论下比光学优化算法控制参数少,设置简单,优化性能更好,收敛速度更快,优化了算法的收敛精度和速度。

一种基于小波概要的数据流量子聚类算法

针对传统的聚类分析技术面对长度无限且随时变化的海量级数据流无法直接使用或使用缺陷突出等问题,从数据流自身特性出发,结合小波变换与量子理论,提出一种新的数据流量子聚类算法。该算法首先采用离散小波变换,从每个数据流中动态分层地提取出其概要结构作为其相应的特征属性,同时计算出每个数据流到聚类中心的近似距离,结合量子理论估算出较优的核宽度调节参数进行类调整,最终获得一个较为理想的聚类效果。实验表明,该算法较好地解决了传统聚类方法无法良好解决的多数据流并行聚类问题,并表现出较好的聚类性能。

Properties of Parabolic Linear Bound Potential and Coulomb Bound Potential Quantum Dot Qubit

On the condition of electric-LO phonon strong-coupling in a parabolic quantum dot, we obtain the eigenenergy of the ground-state and the first-excited state, the eigenfunctions of the ground-state and the first-excited state by using variational method of Pekar type. This system in quantum dot may be employed as a two-level quantum system-qubit. When the electron is in the superposition state of the ground- and the first-excited state, we obtain the time evolution of the electron density. The relation of the probability density of electron on the Coulomb binding parameter and the relations of the period of oscillation on the Coulomb binding parameter, the electron-LO-phonon coupling constant and the confinement length are derived.

Quantum Dynamics Study on D＋OD＋ Reaction： Competition between Exchange and Abstraction Channels

Quantum dynamics for the D＋OD＋ reaction at the collision energy range of 0.0-1.0 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstraction （D＋OD＋-→O＋＋D2） and thermoneutral exchange （D＋OD＋--＊D＋OD＋） channels were investigated from the same set of time-dependent quantum wave packets method under cen- trifugal sudden approximation. The reaction probability dependence with collision energy, the integral cross sections, and the thermal rate constant of the both channels are calculated. It is found that there is a convex structure in the reaction path of the exchange reaction. The calculated time evolution of the wave packet distribution at J=0 clearly indicates that the convex structure significantly influences the dynamics of the exchange and abstraction channels of title reaction.

Time-dependent Wave Packet Quantum Scattering Study of Reaction S（3p）＋H2→HS＋H on a New ab initio Potential Energy Surface 3A’

A new potential energy surface is presented for the triplet state 3At of the chemical reaction S（3P）＋H2 from a set of accurate ab initio data. The single point energies are computed using highly correlated complete active space self-consistent-field and multi-reference configuration interaction wave functions with a basis set of aug-cc-pV5Z. We have fitted the full set of energy values using many-body expansion method with an Aguado-Paniagua function. Based on the new potential energy surface, we carry out the time-dependent wave packet scattering calculations over the collision energy range of 0.8-2.2 eV. Both the centrifugalsudden approximation and Coriolis Coupling cross sections are obtained. In addition, the total reaction probabilities are calculated for the reactant H2 initially in the vibrational states v=0-3 （j=0）. It is found that initial vibrational excitation enhances the title reaction.

Vibrational Spectra and Potential Energy Surface for Electronic Ground State of Jet-Cooled Molecule S2O

The vibration states of transition molecule S2O, including both bending and stretching vibrations, are studied in the framework of dynamical symmetry groups . We get all the vibration spectra of S2O by fitting 22 spectra data with 10 parameters. The fitting rms of the Hamiltonian is 2.12 cm-1. With the parameters and Lie algebraic theory, we give the analytical expression of the potential energy surface, which helps us to calculate the dissociation energy and force constants of S2O in the electronic ground state.

Dynamic Behavior and Quasi—energy Spectrum of Multiband Superlattice Bloch Electrons in Quantum Kicked Potential

In this paper, we study the dynamic behavior and quasi-energy spectrum of multiband superlattice Bloch electrons in quantum kicked potential. We show analytically and numerically the avoided crossing and band suppression about the quasi-energy spectrum, the dynamic nonlocalization, and the electron oscillation behavior between two bands.

Quantum Mechanical Hilbert Transformation for Normally Ordering Coulomb Potential-Type Operators

We show that the technique of integration within an ordered product of operators can be extended to Hilbert transform. In so doing we derive normally ordered expansion of Coulomb potential-type operators directly by using the mathematical Hilbert transform formula.

A Helium Atom Confined by a Spherical Gaussian Potential Well

The helium atom confined by a non-impenetrable spherical box, i.e., a spherical Gaussian potential well which possesses finite height and range, is studied employing the exact diagonalization method. Total energies of the ground and three low-excited states are obtained as a function of the confined potential radii. We find that the confinement may cause accidental degeneracies between levels with different low-excited states and the inversion of the energy values. The results for the three-dimensional spherical potential well and the two-dimensional disc-like potential well are compared with each other： in general, the energies of the states decrease and the energy intervals between states increase with the reduction of the space dimensions.

Revised Iterative Solution of Ground State of Double-Well Potential

The revised new iterative method for solving the ground state of Schroedingerequation is deduced. Based on Green functions defined by quadratures along a single trajectory thisiterative method is applied to solve the ground state of the double-well potential. The result iscompared to the one based on the original iterative method. The limitation of the asymptoticexpansion is also discussed.

Quantum Dynamics of Oxyhydrogen Complex-Forming Reactions for the HO2 and HO3 Systems

Complex-forming reactions widely exist in gas-phase chemical reactions. Various complexforming bimolecular reactions have been investigated and interesting phenomena have been discovered. The complex-forming reactions usually have small or no barrier in the entrance channel, which leads to obvious differences in kinetic and dynamic characteristics compared with direct reactions. Theoretically, quantum state-resolved reaction dynamics can provide the most detailed microscopic dynamic mechanisms and is now feasible for a direct reaction with only one potential barrier. However, it is of great challenge to construct accurate potential energy surfaces and perform accurate quantum dynamics calculations for a complex polyatomic reaction involving deep potential wells and multi-channels. This paper reviews the most recent progress in two prototypical oxyhydrogen complex-forming reaction systems, HO2 and HO3, which are significant in combustion, atmospheric, and interstellar chemistry. We will present a brief survey of both computational and experimental work and emphasize on some unsolved problems existing in these systems.

Generating of Conditionally Exactly Soluble Potentials by Method of Supersymmetric Quantum Mechanics

This paper suggests a systematic method based on supersymmetric quantum mechanics for generating conditionally exactly soluble potentials, and uses the variational supersymmetric WKB method to obtain the approximate values of the energy spectrum of the whole class.

The Limit of Rotational Energy Transfer in Atom-Diatom Collision and the Hard Ellipsoid Potential Model

The limit of rotational energy transfer in atom-diatomic systems due to inelastic collision was investigated over the wide range of collision energy, reduced mass and potential parameters of F2-He system. The IICS （integral inelastic cross-sections） is obtained by the IOSAM （infinite order sudden approximation method） and predicted by PG （power-gap） law in the variation of cross-sections. The investigation provided that the classical limit of angular momentum transfer is given by hard ellipsoid potential is meaningful even the cross-sections computed on the real potential, provided the classical turning point on the surface of soft potential is assumed as hard potential surface.

Solutions of the Schrdinger Equation with Quantum Mechanical Gravitational Potential Plus Harmonic Oscillator Potential

The solutions of the Schrodinger equation with quantum mechanical gravitational potential plus harmonic oscillator potential have been presented using the parametric Nikiforov-Uvarov method. The bound state energy eigen values and the corresponding un-normalized eigen functions are obtained in terms of Laguerre polynomials. Also a special case of the potential has been considered and its energy eigen values are obtained.

The effect of symmetry potential on the balance energy of light particles emitted from mass symmetric heavy-ion collisions with isotopes,isobars and isotones

Using the Ultrarelativistic Quantum Molecular Dynamics(UrQMD) model,the balance energies of free neutrons,free protons and Z=1 particles(including free protons,deuterons and tritons) from mass symmetric heavy-ion collisions with isotopes,isobars and isotones are studied.The influence of nuclear symmetry potential energy on the balance energy is emphasized.It is found that the balance energy of free neutrons is sensitive to the nuclear symmetry energy,while that of free protons is not.Particularly,the initial neutron/proton ratio dependence of the balance energy of free neutrons from Sn isotopes can be taken as a useful probe to constrain the stiffness of the nuclear symmetry energy.