Comparison study of exchange-correlation functionals on prediction of ground states and structural properties

Despite significant advances in first-principles calculation methods, there is no single exchange-correlation functional which predicts the ground state of materials without an error yet. We investigated how accurately ground states of binary semiconductors are described using 16 exchange-correlation functionals (with or without van der Waals corrections). LDA, PBEsol, SCAN (with or without rVV10 correction), and PBE with D3 van der Waals correction (zero or Becke-Johnson damping) show good predicting power. The lattice constants of stable phases were slightly better described by SCAN, PBEsol, PBE+D3 (Becke-Johnson damping), and MS2. We also propose a set of functionals to double-check the stability of new materials based on the majority vote.     

Concurrent multiresponse non-linear screening: Robust profiling of webpage performance

Profiling engineered data with robust mining methods continues attracting attention in knowledge engineering systems. The purpose of this article is to propose a simple technique that deals with non-linear multi-factorial multi-characteristic screening suitable for knowledge discovery studies. The method is designed to proactively seek and quantify significant information content in engineered mini-datasets. This is achieved by deploying replicated fractional-factorial sampling schemes. Compiled multi-response data are converted to a single master-response effectuated by a series of distribution-free transformations and multi-compressed data fusions. The resulting amalgamated master response is deciphered by non-linear multi-factorial stealth stochastics intended for saturated schemes. The stealth properties of our method target processing datasets which might be overwhelmed by a lack of knowledge about the nature of reference distributions at play. Stealth features are triggered to overcome restrictions regarding the data normality conformance, the effect sparsity assumption and the inherent collapse of the ‘unexplainable error’ connotation in saturated arrays. The technique is showcased by profiling four ordinary controlling factors that influence webpage content performance by collecting data from a commercial browser monitoring service on a large scale web host. The examined effects are: (1) the number of Cascading Style Sheets files, (2) the number of JavaScript files, (3) the number of Image files, and (4) the Domain Name System Aliasing. The webpage performance level was screened against three popular characteristics: (1) the time to first visual, (2) the total loading time, and (3) the customer satisfaction. Our robust multi-response data mining technique is elucidated for a ten-replicate run study dictated by an L₉(3⁴) orthogonal array scheme where any uncontrolled noise embedded contribution has not been necessarily excluded.     

紫色球杆菌视紫红质光谱特性的机器学习研究

近年来，机器学习等人工智能技术被应用于蛋白质工程，其在蛋白质结构、功能预测、催化活性等研究中具有独特优势。在未知蛋白质结构的情况下，将蛋白质序列和功能特性与机器学习相结合，基于序列-活性关系（innovative sequence-activity relationship，ISAR）算法，将蛋白质氨基酸序列数字化，用快速傅里叶变换（fast four transform，FFT）进行预处理，再进行偏最小二乘回归建模，可在数据集较少情况下拟合得到最佳模型。通过机器学习对紫色球杆菌视紫红质（gloeobacter violaceus rhodopsin，GR）的突变体蛋白质氨基酸序列与光谱最大吸收波长进行建模，获得了最佳模型。用最佳索引LEVM760106建模得到的确定系数R² 为0.944，均方误差E为11.64。用小波变换进行的预处理，其R² 虽也约为0.944，但E大于11.64，不及FFT进行的预处理。方法较好地解决了蛋白质序列与功能特性之间的数学建模问题，在蛋白质工程中可为预测更优的突变体提供支持。     

Optic Fiber Interferometer for Absolute Distance Measurement

1.IntroductionAbsolutedistancemeasurementisfarfromanewtopic.However,itisstillafieldstimulatinggreatinterestsnowadaysduetoitSimportantroleinmanufacturingandassembly['J.SincethegreatsuccessachievedbyMichelsonandBenoitwhentheyfirstdevelopedaninterferometertodeterminethestandardmeterintermsofthemonochromaticredcadmiumline,theopticinterferometerhasbeenprovedtobeoneofthemostpreciseandefficientwayindisplacementmeasurementbecauseofitshighdiscriminationandsimplestructure.However,thetraditionalinterfe…     

〈I〉型三角剖分下非张量积连续小波基的构造

多维非张量积小波是近年小波研究领域中的热点问题之一 ,它们与多维张量积小波相比具有更多的优势 .关于高维张量积、非张量积小波 ,目前已有一些很好的工作 (见文[2 ] [3 ] [4 ] ) ,但关于样条小波 ,还有许多问题有待于研究 .本文针对〈I〉型三角剖分下的二维线性元空间 ,讨论其具有紧支集和对称性的半正交样条小波基 .给定 x1 x2 平面上的〈I〉型三角剖分 (图 1 ( a)所示 ) ,记 j=( j1 ,j2 ) ,| j| =j1 + j2 ,πm= { 0≤ |j|≤ mCj1j2 xj11 xj22 ,Cj1,j2 是任意实数 }为次数不超过 m的代数多项式全体 .引入剖分尺度为 1的线性元空间 V0…     

红外热像仪参数的双黑体测量装置

对红外热像仪参数双黑体测量装置的工作原理进行了介绍。装置采用双黑体及反射型靶标为温差辐射源，可实现黑体温度温差准直辐射的定期校准和红外热像仪参数测量量值的溯源，也可实现红外热像仪参数的可控性，以及对它进行稳定的、可复现的精确测量。推导出利用红外热像仪参数双黑体测量装置测量信号传递函数SiTF数学模型，分析了红外热像仪参数测量装置的客观因素——仪器常数，针对仪器常数对SiTF测量的影响进行了试验。试验结果表明，仪器常数对红外热像仪SiTF参数测量精度影响较大，并同时影响时域与空域NETD及3D噪声的准确测量。     

(Anti-)de Sitter Black Hole Entropy and Generalized Uncertainty Principle

We generalize the method that is used to study corrections to Cardy-Verlinde formula due to generalized uncertainty principle and discuss corrections to Cardy-Verlinde formula due to generalized uncertainty principle in (anti)-de Sitter space. Because in de Sitter black hole spacetime the radiation temperature of the black hole horizon is different from the one of the cosmological horizon, this spacetime is a thermodynamical non-equilibrium spacetime.     

Products of mixed covering arrays of strength two

A covering array CA(N;t,k, v is an N × k array such that every N × t subarray contains all t‐tuples from v symbols at least once, where t is the strength of the array. Covering arrays are used to generate software test suites to cover all t‐sets of component interactions. The particular case when t = 2 (pairwise coverage) has been extensively studied, both to develop combinatorial constructions and to provide effective algorithmic search techniques. In this paper, a simple “cut‐and‐paste” construction is extended to covering arrays in which different columns (factors) admit different numbers of symbols (values); in the process an improved recursive construction for covering arrays with t = 2 is derived. © 2005 Wiley Periodicals, Inc. J Combin Designs 14: 124–138, 2006