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.     

基于GA_XGBoost模型的大学生科研能力预测问题研究

科学评价大学生科研创新能力对我国科研水平的提高具有重要意义.采用机器学习模型来预测大学生科研能力可以起到良好的效果,提出一种GAXGBoost模型来实现对大学生的科研能力预测.此模型是以Xgboost算法为基础,然后充分利用遗传算法的全局搜索能力自动搜索Xgboost最优超参数,避免了人为经验调参不准确的缺陷,最后采用精英选择策略以此确保每一轮都是最佳的进化结果.通过分析表明,所采用的GAXGBoost模型在大学生科研能力预测的结果中具有很高的精度,将此模型与Logistic Regression、Random Forest、SVM等模型进行对比,GAXGBoost模型的预测精度最高.     

A signal adaptive diffusion filter for video coding: Mathematical framework and complexity reductions

In this paper we combine video compression and modern image processing methods. We construct novel iterative filter methods for prediction signals based on Partial Differential Equation (PDE) based methods. The mathematical framework of the employed diffusion filter class is given and some desirable properties are stated. In particular, two types of diffusion filters are constructed: a uniform diffusion filter using a fixed filter mask and a signal adaptive diffusion filter that incorporates the structures of the underlying prediction signal. The latter has the advantage of not attenuating existing edges while the uniform filter is less complex. The filters are embedded into a software based on HEVC with additional QTBT (Quadtree plus Binary Tree) and MTT (Multi-Type-Tree) block structure. In this setting, several measures to reduce the coding complexity of the tool are introduced, discussed and tested thoroughly. The coding complexity is reduced by up to 70% while maintaining over 80% of the gain. Overall, the diffusion filter method achieves average bitrate savings of 2.27% for Random Access having an average encoder runtime complexity of 119% and 117% decoder runtime complexity. For individual test sequences, results of 7.36% for Random Access are accomplished.     

Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated ¹H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs.     

In vivo comprehensive multiphase NMR

Traditionally, due to different hardware requirements, nuclear magnetic resonance (NMR) has developed as two separate fields: one dealing with solids, and one with solutions. Comprehensive multiphase (CMP) NMR combines all electronics and hardware (magic angle spinning [MAS], gradients, high power Radio Frequency (RF) handling, lock, susceptibility matching) into a universal probe that permits a comprehensive study of all phases (i.e., liquid, gel-like, semisolid, and solid), in intact samples. When applied in vivo, it provides unique insight into the wide array of bonds in a living system from the most mobile liquids (blood, fluids) through gels (muscle, tissues) to the most rigid (exoskeleton, shell). In this tutorial, the practical aspects of in vivo CMP NMR are discussed including: handling the organisms, rotor preparation, sample spinning, water suppression, editing experiments, and finishes with a brief look at the potential of other heteronuclei (²H, ¹⁵N, ¹⁹F, ³¹P) for in vivo research. The tutorial is aimed as a general resource for researchers interested in developing and applying MAS-based approaches to living organisms. Although the focus here is CMP NMR, many of the approaches can be adapted (or directly applied) using conventional high-resolution magic angle spinning, and in some cases, even standard solid-state NMR probes.     

简化形式的系统EMC预测分析技术概述

本文探讨了系统级简化形式的电磁兼容性预测分析方法，该方法对于只有几对发-收干扰对的系统EMI的预测分析简洁有效，它避免了大系统间繁复的建模与大量的数据采集及其计算工作，从而对于只考虑其结果的系统间的EMC预测分析提高了效率。     

分布式无线传感器网络通信协议研究

在归纳分布式无线传感器网络研究进展的基础上，给出了综合分布式无线传感器网络技术各个方面的协议体系结构，并在新的体系结构下，系统地阐述了分布式无线传感器网络通信协议研究的进展，介绍了典型的应用案例和国外相关计划的研究情况。最后，指明了这一处于发展初期的研究领域的未来发展方向。     

激光晶体Nd:YVO4的形貌及生长缺陷

本文报道了应用环境扫描电镜（ESEM）和同步辐射X射线白光形貌术对采用提拉法生长出的Nd:YVO4晶体进行的形貌及生长缺陷的分析,获得了该晶体的开裂表面的ESEM形貌像以及取自晶体肩部和中间部位的（001）面的同步辐射白光形貌像,观察到了位错、包裹物等缺陷,可为生长高质量的Nd:YVO4晶体提供重要的启示.     

A new rule of vibration sampling for predicting acoustical radiation from rectangular plates

Structural surface velocity distribution is often used to predict structural borne sound radiation. However the sampling interval of velocity should be chosen carefully to increase the prediction accuracy and to reduce the system cost. In this paper, several factors affecting the sampling interval are theoretically analyzed and discussed for a vibrating baffled rectangular plate. A new rule for the determination of the sampling interval is formulated. Using this rule, the results from both numerical simulations and experiments may be explained well.     

连续工作型电子装备战备完好性预计

从战略完好性的实际内涵出发，考虑到装备实际工作中可能处于不同的工作状态，因而其战略完好性模型也应有所有同。对于处于连续工作状态的电子装备，即使工作中发生故障，只要执行下次任务前能修好，就不影响装备的战略完好性。基于此，得出了电子装备处于连续工作状态下的战略完好性预计模型，并在对应的条件下对此模型的得出进行了缜密的推理。