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71.
72.
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
73.
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
74.
75.
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
76.
77.
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
78.
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
80.
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. 相似文献