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.     

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.     

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.     

Economic Equilibrium: Optimality and Price Decentralization

Mathematical economics has a long history and covers many interdisciplinary areas between mathematics and economics. At its center lies the theory of market equilibrium. The purpose of this expository article is to introduce mathematicians to price decentralization in general equilibrium theory. In particular, it concentrates on the role of positivity in the theory of convex economic analysis and the role of normal cones in the theory of non-convex economies.     

Predictability and model selection in the context of ARCH models

Most of the methods used in the ARCH literature for selecting the appropriate model are based on evaluating the ability of the models to describe the data. An alternative model selection approach is examined based on the evaluation of the predictability of the models in terms of standardized prediction errors. Copyright © 2005 John Wiley & Sons, Ltd.     

Some Aspects of the Implementation of Scaling Quantum Mechanical Molecular Force Fields

Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized.     

公路货运行业政府管制的变迁

本文首先阐述了管制的概念内涵以及进行管制的必要性 ,并对影响管制的主要因素进行分析 .随后运用管制经济学和规范经济学的基本理论 ,考察公路货运业行业管制制度的变迁与管制效果 ,对管制失效的原因加以分析 .最后对加入 WTO后如何对公路运输行业进行管制加以探讨     

基于GARCH模型的石油价格变动模拟

石油是一种特殊的商品,是国家重要的战略物资,世界各国都十分重视其价格变动问题,因为油价变化会影响到各国经济发展,甚至国家安全。因此,本文采用GARCH模型,通过基于Gibbs抽样的MCMC方法分析了国际市场石油价格的分布特征,对石油价格波动的异方差特性进行描述和模拟,实证分析结果说明从石油价格波动序列峰度系数和平方价格波动序列自相关函数的描述来看,基于t分布的模型模拟效果优于基于正态分布的模型,这一结论反映了石油价格波动序列的分布特性。     

Vasicek债券定价模型的推广形式

V asicek债券定价模型假定即期利率r(t)遵循O-U过程,利率的长期均值θ为一个常数.对此进行推广,假设θ遵循一个离散跳跃过程,跳跃的次数与幅度由中央银行根据物价指数确定,建立一个新的模型.运用Ito引理和无套利原理给出到期日价值为1的零息票债券的定价公式.