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101.
102.
Jerzy Cioslowski 《Theoretical chemistry accounts》1992,81(4-5):319-327
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. 相似文献
103.
On the properties of solutions to the Goursat-Darboux problem with boundary and distributed controls
N. I. Pogodaev 《Siberian Mathematical Journal》2007,48(5):897-912
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. 相似文献
104.
After taking into account energy conservation and the particle’s self-gravitation interaction, Hawking radiation of the massive
particle as tunneling from Schwarzshild-anti-de Sitter black hole is studied by using Parikh-Wilczek’s semi-classical quantum
tunneling approach. Meanwhile, Hawking radiation as tunneling from the black hole is reexamined by developing Angheben–Nadalini–Vanzo–Zerbini
(ANVZ) covariant method to cover energy conservation and the particle’s self-gravitation interaction. Both the results perfectly
generalize those obtained by Parikh and Wilczek, and show that the tunneling rate is related to the change of Bekenstein-Hawking
entropy, and the factual emission spectrum is not exactly thermal, but satisfies the underlying unitary theory.
PACS: 04.70-s, 9760. Lf. 相似文献
105.
106.
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. 相似文献
107.
挖坑机钻头主轴纵向振动系统模型的建立与控制 总被引:1,自引:0,他引:1
首先利用弹性杆理论和H am ilton变分原理建立了挖坑机钻头主轴及钻尖在工作过程中由于外激励的作用使钻尖与土壤互相作用而产生纵向振动的动力学模型,同时给出边界条件和初始条件.其次通过把系统外激励函数当作控制变量,利用Banach空间几何性质证明了此系统存在唯一最优控制元. 相似文献
108.
109.
Mihai V. Putz 《International journal of quantum chemistry》2006,106(2):361-389
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 相似文献
110.
J.E. Lorenzo H. Requardt 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,28(2):185-186
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 K0.3MoO3 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 相似文献