Spinach--a software library for simulation of spin dynamics in large spin systems

We introduce a software library incorporating our recent research into efficient simulation algorithms for large spin systems. Liouville space simulations (including symmetry, relaxation and chemical kinetics) of most liquid-state NMR experiments on 40+ spin systems can now be performed without effort on a desktop workstation. Much progress has also been made with improving the efficiency of ESR, solid state NMR and Spin Chemistry simulations. Spinach is available for download at http://spindynamics.org.     

Polynomially scaling spin dynamics II: further state-space compression using Krylov subspace techniques and zero track elimination

We extend the recently proposed state-space restriction (SSR) technique for quantum spin dynamics simulations [Kuprov et al., J. Magn. Reson. 189 (2007) 241-250] to include on-the-fly detection and elimination of unpopulated dimensions from the system density matrix. Further improvements in spin dynamics simulation speed, frequently by several orders of magnitude, are demonstrated. The proposed zero track elimination (ZTE) procedure is computationally inexpensive, reversible, numerically stable and easy to add to any existing simulation code. We demonstrate that it belongs to the same family of Krylov subspace techniques as the well-known Lanczos basis pruning procedure. The combined SSR+ZTE algorithm is recommended for simulations of NMR, EPR and Spin Chemistry experiments on systems containing between 10 and 10(4) coupled spins.     

Dynamical scaling for spin waves in dilute ferromagnets

The ambiguity in the application of the principle of dynamic scaling to spin waves in dilute ferromagnets is resolved by taking account of the fractal nature of the infinite percolation cluster.     

Fast and accurate algorithm for the simulation of NMR spectra of large spin systems

The computational cost for the simulation of NMR spectra grows exponentially with the number of nuclei. Today, the memory available to store the Hamiltonian limits the size of the system that can be studied. Modern computers enable to tackle systems containing up to 13 spins [1], which obviously does not allow to study most molecules of interest in research. This issue can be addressed by identifying groups of spins or fragments that are not or only weakly interacting together, i.e., that only share weakly coupled spin pairs. Such a fragmentation is only permitted in the weak coupling regime, i.e., when the coupling interaction is weak compared to the difference in chemical shift of the coupled spins. Here, we propose a procedure that removes weak coupling interactions in order to split the spin system efficiently and to correct a posteriori for the effect of the neglected couplings. This approach yields accurate spectra when the adequate interactions are removed, i.e., between spins only involved in weak coupling interactions, but fails otherwise. As a result, the computational time for the simulation of 1D spectra grows linearly with the size of the spin system.     

OPTESIM, a versatile toolbox for numerical simulation of electron spin echo envelope modulation (ESEEM) that features hybrid optimization and statistical assessment of parameters

Electron spin echo envelope modulation (ESEEM) is a technique of pulsed-electron paramagnetic resonance (EPR) spectroscopy. The analyis of ESEEM data to extract information about the nuclear and electronic structure of a disordered (powder) paramagnetic system requires accurate and efficient numerical simulations. A single coupled nucleus of known nuclear g value (g_N) and spin I = 1 can have up to eight adjustable parameters in the nuclear part of the spin Hamiltonian. We have developed OPTESIM, an ESEEM simulation toolbox, for automated numerical simulation of powder two- and three-pulse one-dimensional ESEEM for arbitrary number (N) and type (I, g_N) of coupled nuclei, and arbitrary mutual orientations of the hyperfine tensor principal axis systems for N > 1. OPTESIM is based in the Matlab environment, and includes the following features: (1) a fast algorithm for translation of the spin Hamiltonian into simulated ESEEM, (2) different optimization methods that can be hybridized to achieve an efficient coarse-to-fine grained search of the parameter space and convergence to a global minimum, (3) statistical analysis of the simulation parameters, which allows the identification of simultaneous confidence regions at specific confidence levels. OPTESIM also includes a geometry-preserving spherical averaging algorithm as default for N > 1, and global optimization over multiple experimental conditions, such as the dephasing time (τ) for three-pulse ESEEM, and external magnetic field values. Application examples for simulation of ¹⁴N coupling (N = 1, N = 2) in biological and chemical model paramagnets are included. Automated, optimized simulations by using OPTESIM lead to a convergence on dramatically shorter time scales, relative to manual simulations.     

Effects of experimental imperfections on a spin counting experiment

Spin counting NMR is an experimental technique that allows a determination of the size and time evolution of networks of dipolar coupled nuclear spins. This work reports on an average Hamiltonian treatment of two spin counting sequences and compares the efficiency of the two cycles in the presence of flip errors, RF inhomogeneity, phase transients, phase errors, and offset interactions commonly present in NMR experiments. Simulations on small quantum systems performed using the two cycles reveal the effects of pulse imperfections on the resulting multiple quantum spectra, in qualitative agreement with the average Hamiltonian calculations. Experimental results on adamantane are presented, demonstrating differences in the two sequences in the presence of pulse errors.     

A high-efficiency spin polarizer based on edge and surface disordered silicene nanoribbons

Using the tight-binding formalism, we explore the effect of weak disorder upon the conductance of zigzag edge silicene nanoribbons (SiNRs), in the limit of phase-coherent transport. We find that the fashion of the conductance varies with disorder, and depends strongly on the type of disorder. Conductance dips are observed at the Van Hove singularities, owing to quasilocalized states existing in surface disordered SiNRs. A conductance gap is observed around the Fermi energy for both edge and surface disordered SiNRs, because edge states are localized. The average conductance of the disordered SiNRs decreases exponentially with the increase of disorder, and finally tends to disappear. The near-perfect spin polarization can be realized in SiNRs with a weak edge or surface disorder, and also can be attained by both the local electric field and the exchange field.     

Effect of temperature,electric and magnetic field on spin relaxation in single layer graphene: A Monte Carlo simulation study

In this article, we employ the semiclassical Monte Carlo approach to study the spin polarized electron transport in single layer graphene channel. The Monte Carlo method can treat non-equilibrium carrier transport and effects of external electric and magnetic fields on carrier transport can be incorporated in the formalism. Graphene is the ideal material for spintronics application due to very low Spin Orbit Interaction. Spin relaxation in graphene is caused by D'yakonov-Perel (DP) relaxation and Elliott-Yafet (EY) relaxation. We study effect of electron electron scattering, temperature, magnetic field and driving electric field on spin relaxation length in single layer graphene. We have considered injection polarization along z-direction which is perpendicular to the plane of graphene and the magnitude of ensemble averaged spin variation is studied along the x-direction which is the transport direction. This theoretical investigation is particularly important in order to identify the factors responsible for experimentally observed spin relaxation length in graphene.     

Entanglement distribution in star network based on spin chain in diamond

After star network of spins was proposed, generating entanglement directly through spin interactions between distant parties became possible. We propose an architecture which involves coupled spin chains based on nitrogen-vacancy centers and nitrogen defect spins to expand star network. The numerical analysis shows that the maximally achievable entanglement $E_m$ exponentially decays with the length of spin chains M and spin noise. The entanglement capability of this configuration under the effect of disorder and spin loss is also studied. Moreover, it is shown that with this kind of architecture, star network of spins is feasible in measurement of magnetic-field gradient.     

随机稀释基底上刻蚀模型动力学标度行为的数值模拟研究

表面界面动力学粗化过程是凝聚态物理领域重要的研究内容,为研究基底不完整性对刻蚀模型动力学 标度行为的影响,本文采用Kinetic Monte Carlo(KMC)方法,分析研究了在随机稀释基底上刻蚀模型(Etching model)生长表面的动力学标度行为.研究发现:尽管随机稀释基底的不完整性会对刻蚀表面的动力学 行为产生显著的影响,导致刻蚀表面粗糙度指数和生长指数有明显的增加, 但其仍基本满足原有的动力学标度规律.此外,本文还对刻蚀表面动力学标度指数的有限尺寸效应进行了 分析讨论.     

Correlation receiver of below-noise pulsed signals based on parametric interactions of spin waves in magnetic films

A correlation receiver capable of receiving pulsed microwave signals having amplitudes substantially below the noise level is proposed and experimentally realized. The device is based on the parametric interaction of two contra-propagating spin waves excited by the received microwave signal and the reference pulsed signal, containing information about the received signal shape, in a ferrite film waveguide. The output nonlinear correlation signal having the doubled carrier frequency and the signal-to-noise ratio enhanced by several orders of magnitude is received by a dielectric resonator coupled to an output microwave transmission line.     

Molecular logic gates based on spin caloritronic transport properties of Mn phthalocyanine nanoribbon

Based on the density functional theory along with nonequilibrium Green's function technique, we investigate the spin caloritronic transport properties of ferromagnetic one-dimensional Mn phthalocyanine nanoribbon under different magnetic configurations. The results demonstrate the thermally-driven spin-dependent currents depend strongly on the choice of magnetic configuration. The underlying mechanism is analyzed by the Fermi-Dirac distribution function, spin-resolved transmission spectra, band structures and current spectra. And based on those intriguing spin caloritronic transport properties, we design thermal spin AND, OR and NOT molecular logic gates.     

Effect of electric field and magnetic field on spin transport in bilayer graphene armchair nanoribbons: A Monte Carlo simulation study

In this article we study the effect of external magnetic field and electric field on spin transport in bilayer armchair graphene nanoribbons (GNR) by employing semiclassical Monte Carlo approach. We include D'yakonov-Perel' (DP) relaxation due to structural inversion asymmetry (Rashba spin-orbit coupling) and Elliott-Yafet (EY) relaxation to model spin dephasing. In the model we neglect the effect of local magnetic moments due to adatoms and vacancies. We have considered injection polarization along z-direction perpendicular to the plane of graphene and the magnitude of ensemble averaged spin variation is studied along the x-direction which is the transport direction. To the best of our knowledge there has been no theoretical investigation of the effects of external magnetic field on spin transport in graphene nanoribbons. This theoretical investigation is important in order to identify the factors responsible for experimentally observed spin relaxation length in graphene GNRs.     

基于自适应尺度的TLD目标跟踪算法

为提升TLD目标跟踪算法的每帧处理速度,以达到在更高分辨率视频中跟踪目标的实时性要求,在TLD算法框架的基础上,提出了一种基于自适应尺度检测学习的目标跟踪算法(AS-TLD)。当跟踪目标成功时,选取当前帧跟踪到的目标尺度及几个相邻的尺度作为下帧检测目标时滑动窗口尺度的选取范围;而当跟踪失败时,则选取在TLD算法初始化阶段,根据跟踪目标及视频图像大小选定的尺度来保障长时间跟踪目标,从而有效减少了平均每帧扫描的窗口数量。实验结果表明,该方法不仅有效地降低了检测模块的检测时间,显著提高了整体算法速度,而且通过动态选取尺度,在一定程度使得TLD各个模块更加协调,跟踪精确度得到提升。     

基于自适应背景的目标跟踪算法研究

随着现在的社会发展以及经济进步,我国的科学技术方面发展迅速,特别是在技术监控方面更是突飞猛进。为了更好的对目标遮挡影响进行降低,我国在这方面主要依据自适应的技术发展背景下提出目标跟踪计算法,用来完善我国的监督控制技术。这种计算方式第一是根据对观察目标的基本外观形态进行的鉴定与跟踪,将其自身的运动量进行平均计算;其次是根据时空的运行方向与特征进行跟踪目标的计算,建立比较完善整体的运行模型,再根据这个运动模型以及整体的状态对监督目标进行检测与控制,这期间就会形成一种遮挡掩膜。对于掩膜是一种将程序数据等绘制成光刻板,在程序使用期间非常可靠,并且制造成本比较低,使用方便;最后是在不同的使用情况下将不同参数进行收集,自动的适应运动模型的运行。针对这种计算方式的实验主要是利用两种在国际上经常使用的CAVIAR、York数据进行测试,并且根据这两种数据对测试的精准度与多重目标跟踪等进行评定,检测跟踪的整体性能。通过多方面的研究表明这种方式的跟踪的性能非常好,并且还能很好的将跟踪目标的鲁棒性进行遮挡。     

A measure of statistical complexity based on predictive information with application to finite spin systems

We propose the binding information as an information theoretic measure of complexity between multiple random variables, such as those found in the Ising or Potts models of interacting spins, and compare it with several previously proposed measures of statistical complexity, including excess entropy, Bialek et al.?s predictive information, and the multi-information. We discuss and prove some of the properties of binding information, particularly in relation to multi-information and entropy, and show that, in the case of binary random variables, the processes which maximise binding information are the ‘parity’ processes. The computation of binding information is demonstrated on Ising models of finite spin systems, showing that various upper and lower bounds are respected and also that there is a strong relationship between the introduction of high-order interactions and an increase of binding-information. Finally we discuss some of the implications this has for the use of the binding information as a measure of complexity.     

用基于Daubechies尺度函数的时域多分辨分析计算电磁散射

利用Daubechies尺度函数的紧支撑性，将一种新的时域多分辨分析(MRTD)算法应用到三维目标的电磁散射中并分析了其色散特性，使用MRTD/FDTD接口技术解决了连接和吸收边界的处理.算例表明，在不牺牲精度的情况下，该方法比传统的FDTD需要的网格数少，计算速度快.最后，计算了二维PBG结构的反射特性. 关键词： 时域多分辨分析 Daubechies尺度函数 电磁散射     

Sol–gel based anti-reflection coatings on wedged laser rods using a spin coater

Anti-reflection (AR) sol–gel coatings are deposited on wedge glass optics for high-power lasers using spin coating technique. Characterization of these coatings on BK-7 glass substrates is carried out in terms of thickness profile across the surface, thickness variation w.r.t. wedge angle, and its effect on AR coating reflectivity, at different wedge angles from 1° to 7°. Results of the study are used to deposit AR coatings on inclined end faces of Nd:phosphate glass laser rods.     

基于鱼群算法的OFDMA自适应资源分配

针对多用户正交频分多址系统自适应资源分配问题, 提出了一种新的子载波和基于鱼群算法的功率自适应分配算法. 该算法首先对总功率在子载波间均等分布的条件下进行子载波分配,然后引入鱼群算法并根据给出的兼顾用户公平性与系统容量的适应度函数,通过全局搜索实现用户间的功率分配. 仿真结果表明,新算法在保证用户公平性的同时, 还实现了系统总的传输速率最大化. 关键词： 多用户正交频分多址 资源分配 鱼群算法 速率最大化     

一种基于自适应权值的立体匹配方法

提出了一种新的自适应权值的立体匹配方法,在匹配中无需逐像素确定其支持窗口的尺寸。首先根据像素间的相似性和邻近性对匹配窗口内每一像素的支持权值进行调整,使与待匹配点位于同一区域的像素权值增大,然后在匹配的代价函数中引入视差平滑性约束项,从而获得最终视差。在Middlebury提供的标准图像上进行了测试。实验结果表明,该方法可以获得良好的视差图。