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31.
We study spectral properties of discrete Schrödinger operators with potentials obtained via dimerization of a class of aperiodic sequences. It is shown that both the nature of the autocorrelation measure of a regular sequence and the presence of generic (full probability) singular continuous spectrum in the hull of primitive and palindromic (four block substitution) potentials are robust under dimerization. Generic results also hold for circle potentials. We illustrate these results with numerical studies of the quantum mean square displacement as a function of time. The numerical techniques provide a very fast algorithm for the time evolution of wave packets. 相似文献
32.
33.
We investigate congruence classes and direct congruence classes of m-tuples in the complex projective space ℂP
n
. For direct congruence one allows only isometries which are induced by linear (instead of semilinear) mappings. We establish
a canonical bijection between the set of direct congruence classes of m-tuples of points in ℂP
n
and the set of equivalence classes of positive semidefinite Hermitean m×m-matrices of rank at most n+1 with 1's on the diagonal. As a corollary we get that the direct congruence class of an m-tuple is uniquely determined by the direct congruence classes of all of its triangles, provided that no pair of points of
the m-tuple has distance π/2. Examples show that the situation changes drastically if one replaces direct congruence classes by
congruence classes or if distances π/2 are allowed. Finally we do the same
kind of investigation also for the complex hyperbolic space ℂH
n
. Most of the results are completely analogous, however, there are also some interesting differences.
Received: 15 January 1996 相似文献
34.
Summary. We generalise and apply a refinement indicator of the type originally designed by Mackenzie, Süli and Warnecke in [15] and
[16] for linear Friedrichs systems to the Euler equations of inviscid, compressible fluid flow. The Euler equations are symmetrized
by means of entropy variables and locally linearized about a constant state to obtain a symmetric hyperbolic system to which
an a posteriori error analysis of the type introduced in [15] can be applied. We discuss the details of the implementation of the refinement
indicator into the DLR--Code which is based on a finite volume method of box type on an unstructured grid and present numerical results.
Received May 15, 1995 / Revised version received April 17, 1996 相似文献
35.
36.
This paper through discussing subdifferentiability and convexity of convex functions shows that a Banach space admits an equivalent
uniformly [locally uniformly, strictly] convex norm if and only if there exists a continuous uniformly [locally uniformly,
strictly] convex function on some nonempty open convex subset of the space and presents some characterizations of super-reflexive
Banach spaces.
Supported by NSFC 相似文献
37.
本文利用统计计量学方法对山西省农民家庭消费水平和消费结构的变化及原因进行了实证分析。建立了山西省农民人均消费的消费函数和山西省农民总消费支出与食品、衣着、住房、日用品、燃料及文化生活服务支出的关系模型,并通过模型分析解释了农民的消费结构,也为决策者提供一些有效的参考资料。 相似文献
38.
采用基于第一性原理的密度泛函理论研究了四角晶相二氧化铪(t-HfO2)体相及 其(001)表面的原子几何与电子结构.理论计算结果表明,t-HfO2(001)表面不会 产生重构现象.与体相电子结构相比, t-HfO2(001)表面态密度明显高于体相态 密度.其次,表面原子的态密度更靠近费米能级(EF),价带往低能量处移动,并 有表面态产生.计算结果表明了t-HfO2表面禁带宽度明显低于体相的禁带宽度. t-HfO2(001)的表面态产生以及表面禁带宽度减小是由于Hf原子与O原子的配位 数减少,表面原子周围的环境发生变化而引起的.
关键词:
密度泛函理论
2(001)')" href="#">t-HfO2(001)
表面电子结构 相似文献
39.
采用密度泛函方法(B3P86)对 Fe_2分子结构进行了优化.计算结果中未观察到自旋污染,基态波函数与高态波函数并未混杂,结果表明,Fe_2中有8个未配对电子,这些电子空间分布不同和自旋平行产生的自旋极化效应,使 Fe_2能量最低.计算结果表明,Fe_2分子的基态是~9∑_g~ ,并非~7Δ_u,进而表明 Fe_2的自旋平行效应比电子自旋配对效应要强.计算得到该分子基态的二阶、三阶和四阶力常数分别为1.4115×10~(-2)aJ/nm~2、-37.1751×10~3aJ/nm~3和 98.7596×10~4aJ/nm~4;光谱数据ω_eχ_e、B_e、α_e分别为0.3522、0.0345、 0.4963×10~(-4)cm~(-1);离解能为3.5522eV,平衡键长为0.2137nm,振动频率为292.914cm~(-1);并得到了 Murrel-Sorbie 函数. 相似文献
40.
We employ a first-principles plane wave method with the
relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter
(HGH) scheme in the frame of DFT to calculate
the equilibrium lattice parameters and the thermodynamic properties of
AlB2 compound with hcp structure. The obtained lattice parameters are in
good agreement with the available experimental data and those calculated by
others. Through the quasi-harmonic Debye model, obtained successfully are
the dependences of the
normalized lattice parameters a/a0 and c/c0 on pressure P, the normalized
primitive cell volume V/V0 on pressure P, the variation of the thermal
expansion α with pressure P and temperature T, as well as the Debye
temperature \ThetaD and the heat capacity CV on pressure P and
temperature T. 相似文献