中心力场粒子的有限运动和圆轨道的稳定性

探讨中心力场中粒子有限运动和圆轨道的稳定性的关系及由此引出的一些结果。     

A full‐pivoting algorithm for the Cholesky decomposition of two‐electron repulsion and spin‐orbit coupling integrals

A significant reduction in the computational effort for the evaluation of the electronic repulsion integrals (ERI) in ab initio quantum chemistry calculations is obtained by using Cholesky decomposition (CD), a numerical procedure that can remove the zero or small eigenvalues of the ERI positive (semi)definite matrix, while avoiding the calculation of the entire matrix. Conversely, due to its antisymmetric character, CD cannot be directly applied to the matrix representation of the spatial part of the two‐electron spin‐orbit coupling (2e‐SOC) integrals. Here, we present a computational strategy to achieve a Cholesky representation of the spatial part of the 2e‐SOC integrals, and propose a new efficient CD algorithm for both ERI and 2e‐SOC integrals. The proposed algorithm differs from previous CD implementations by the extensive use of a full‐pivoting design, which allows a univocal definition of the Cholesky basis, once the CD δ threshold is made explicit. We show that is the upper limit for the errors affecting the reconstructed 2e‐SOC integrals. The proposed strategy was implemented in the ab initio program Computational Emulator of Rare Earth Systems (CERES), and tested for computational performance on both the ERI and 2e‐SOC integrals evaluation. © 2017 Wiley Periodicals, Inc.     

STUDIES OF MELNIKOV METHOD AND TRANSVERSAL HOMOCLINIC ORBITS IN THE CIRCULAR PLANAR RESTRICTED THREE－BODY PROBLEM

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Double-CO3(2-) centered [Co(II)5] wheel and modeling of its magnetic properties

A high-spin Co(II) cluster with a rare pentagonal molecular structure and formula [Co(5)(CO(3))(2)(bpp)(5)]ClO(4) (1; Hbpp is 2,6-bis(phenyliminomethyl)-4-methylphenolate) has been synthesized and characterized by single-crystal X-ray diffraction. This topology arises from fusing five [Co(2)(bpp)] moieties in a cyclic manner around two CO(3)(2-) central ligands, resulting in propeller-like configuration. The irregular coordination of the carbonate ions to the metal centers results in a combination of coordination numbers (CNs) of the Co(II) ions of five and six. The bulk magnetization of this complicated magnetically exchanged system has been modeled successfully by employing a matrix diagonalization technique. For this, the combination of S=3/2 ions (CN=5) with ions exhibiting strong spin-orbit coupling (CN=6) has been considered and a perturbative approach to handle the data in the whole studied range of temperatures (2-300 K) yielding parameters of g and D (for the five-coordinate Co(II) ions), of A, κ, λ, and Δ (for the metals with spin-orbit coupling) and of the exchange constants J. The agreement with results from DFT calculations, also presented here, is remarkable.     

基于Matlab/Simulink的嫦娥二号探月轨道运动的动态仿真

建立了嫦娥二号卫星在有心力场中做轨道运动的动力学模型,使用MATLAB中的SIMU-LINK仿真工具实现了卫星在不同轨道的运动,并得到了卫星轨道运动的实时高度曲线。     

氢负离子在微腔中的光剥离研究

利用闭合轨道理论,研究了氢负离子在金属面和弹性界面组成的微腔中的光剥离截面.结果表明,微腔的上下表面对氢负离子的光剥离截面产生很大影响.若固定金属面与氢负离子之间的距离不变,当弹性界面与氢负离子之间的距离很大时,弹性界面对氢负离子光剥离截面的影响很小,光剥离截面的振荡幅度和振荡频率与只有金属面时的情况类似.随着弹性界面和氢负离子之间距离的不断减小,光剥离截面的振荡幅度增大,振荡频率减小.若保持氢负离子和弹性界面之间的距离不变,随着金属面和氢负离子之间距离d₀的不断增大, 关键词： 光剥离截面 闭合轨道理论 微腔     

激光脉冲对氢负离子在金属面附近光剥离的影响

利用闭合轨道理论和金属面附近氢负离子的双脉冲光剥离截面的计算公式,计算了氢负离子在金属面附近激光脉冲作用下的光剥离截面.计算结果表明:如果脉冲宽度远大于闭合轨道的回归周期时,它对光剥离截面的影响很小;当脉冲宽度小于闭合轨道的周期或者可以和闭合轨道的周期相比较时,光剥离截面的振荡幅度大大地减弱.光剥离截面除了与脉冲宽度有关外,还与双脉冲之间的时间延迟、相位差有关.对于某些相位差, 双脉冲光剥离截面的取值增大; 而对于另外一些相位差, 光剥离截面的取值减小.因此,可以利用脉冲激光来控制氢负离子在表面附近光剥离 关键词： 激光脉冲 光剥离截面 金属面 闭合轨道理论     

Continuous symmetry reduction and return maps for high-dimensional flows

We present two continuous symmetry reduction methods for reducing high-dimensional dissipative flows to local return maps. In the Hilbert polynomial basis approach, the equivariant dynamics is rewritten in terms of invariant coordinates. In the method of moving frames (or method of slices) the state space is sliced locally in such a way that each group orbit of symmetry-equivalent points is represented by a single point. In either approach, numerical computations can be performed in the original state space representation, and the solutions are then projected onto the symmetry-reduced state space. The two methods are illustrated by reduction of the complex Lorenz system, a five-dimensional dissipative flow with rotational symmetry. While the Hilbert polynomial basis approach appears unfeasible for high-dimensional flows, symmetry reduction by the method of moving frames offers hope.     

Existence of periodic orbits and shift-invariant curve sequences near multiple homoclinics简

In this paper, the complicated dynamics is studied near a double homoclinic loops with bellows configuration for general systems. For the non-twisted multiple homoclinics, the existence of periodic orbit with the specified route and the existence of shift-invariant curve sequences defined on the cross sections of multiple homoclinics corresponding to any specified one-side infinite sequences are given. In addition, the existence regions are also located.