Differential density matrix overlap: an index for assessment of electron correlation in atoms and molecules

Summary A new index, called the differential density matrix overlap (DDMO), is proposed for assessment of the electron correlation effects in atoms and molecules. DDMO can be easily calculated as the negative value of the correlation energy derivative with respect to the relative position of the occupied and virtual orbitals. DDMO is transparent to physical interpretation. It can serve as a tool for analyzing the accuracy of approximate electron correlation methods and the validity of the Hartree-Fock wavefunction as the zeroth-order approximation. The properties of DDMO are discussed using test calculations on 11 atoms and molecules as an example.     

On the properties of solutions to the Goursat-Darboux problem with boundary and distributed controls

We consider a control system described by the Goursat-Darboux equation. The system is controlled by distributed and boundary controls. The controls are subject to the constraints given as multivalued mappings with closed, possibly nonconvex, values depending on the phase variable. Alongside the initial constraints, we consider the convexified constraints and the constraints whose values are the extreme points of the convexified constraints. We study the questions of existence of solutions and establish connections between the solutions under various constraints.     

17N+197Au反应中碎片与中子的符合测量

在3?3?.4MeV/u ¹⁷N束轰击¹⁹⁷Au靶产生的反应中,利用放置于不同角度组合的17个中子探测器(4°—83°)和14个半导体望远镜(2.3°—9.0°)对反应产物碎片与中子进行了符合测量.经对所得实验角分布积分得到Z=3—6元素的同位素产额分布.在参加者-旁观者模型框架下,采用¹⁷N原子核内部的不同密度分布计算了同位素产额分布并与实验数据做比较.     

对比式离心现象实验装置

为了弥补现行教科书中,离心运动的演示实验装置及离心现象产生实质的知识呈现不足,设计了符合学生认知规律的离心实验装置.该装置通过对比2个物体在相同的角速度下产生相反的运动状态,说明物体做离心运动,不是由角速度产生,而是只有合外为突然消失或是合外力不足以提供向心力时,才能产生离心运动.     

Clustering Effect on the Statistical Estimation Accuracy of Distribution Density

The paper is devoted to statistical nonparametric estimation of multivariate distribution density. The influence of data pre-clustering on the estimation accuracy of multimodal density is analyzed by means of the Monte Carlo method. It is shown that the soft clustering is more advantageous than the hard one. While a moderate increase in the number of clusters also increases the calculation time, it considerably reduces the estimation error.     

SILEX-1装置上等离子体尾场加速电子初步实验

激光等离子体加速电子机制可以产生准单能的高能电子束, 近年来成为国际上的研究热点. 中国工程物理研究院激光装置已经能够达到286TW的输出功率, 为国内在该领域的研究提供了实验条件. 文章介绍了在SILEX-1装置上开展的激光等离子体加速电子的初步实验, 并对测得结果进行讨论, 为下一步实验的进行提供了准备条件.     

Systematic formulations for electronegativity and hardness and their atomic scales within density functional softness theory

A unified Mulliken valence with Parr ground‐state electronegativity picture is presented. It provides a useful analytical tool on which the absolute hardness as well ionization potential and electron affinity functionals are based. For all these chemical reactivity indices, systematic approximate density functionals are formulated within density functional softness theory and are applied to atomic systems. For the absolute hardness, a special relationship with the new electronegativity ansatz and a particular atomic trend paralleling the absolute electron affinity are established that should complement and augment the earlier finite‐difference energetic approach. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006     

<Emphasis Type="Italic">Comment on</Emphasis>¶Low temperature specific heat of blue bronze K <Emphasis Type="Bold">0.30</Emphasis>MoO <Emphasis Type="Bold">3</Emphasis>, by J. Odin,J.C. Lasjaunias,K. Biljaković, K. Hasselbach,and P. Monceau

Eur. Phys. J. B 24, 315 (2001) Here we comment on a recently published paper on the presence of a phason contribution in the low temperature heat capacity data of the charge-density-wave compounds K_0.3MoO₃ and (TaSe₄)₂I. We have shown that the anomaly in the C _P / T ³ data reported by Odin et al. is straightforwardly interpreted in terms of low energy phonon modes resulting from the peculiar topology of these compounds. Received 21 February 2002 Published online 19 July 2002     

固体密度秤

根据杠杆平衡原理,使用杠杆平衡仪设计了固体密度秤.采用与液体密度计读数类似的方法,能够直接读出被测固体的密度.     

Surface rumpling of cubic CaTiO3 from density functional theory

In this paper, the structure of cubic CaTiO3 （001） surfaces with CaO and TiO2 terminations has been studied from density functional calculations. It has been found that the Ca atom has the largest relaxation for both kinds of terminations, and the rumpling of the CaO-terminated surface is much larger than that of TiO2-terminated surface. Also we have found that the metal atom relaxes much more prominently than the O atom does in each layer. The CaO-terminated surface is slightly more energetically favourahle than the TiO2-terminated surface from the analysis of the calculated surface energy.