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101.
For approximate wave functions, we prove the theorem that there is a one‐to‐one correspondence between the constraints of normalization and of the Fermi–Coulomb and Coulomb hole charge sum rules at each electron position. This correspondence is surprising in light of the fact that normalization depends on the probability of finding an electron at some position. In contrast, the Fermi–Coulomb hole sum rule depends on the probability of two electrons staying apart because of correlations due to the Pauli exclusion principle and Coulomb repulsion, while the Coulomb hole sum rule depends on Coulomb repulsion. We demonstrate the theorem for the ground state of the He atom by the use of two different approximate wave functions that are functionals rather than functions. The first of these wave function functionals is constructed to satisfy the constraint of normalization, and the second that of the Coulomb hole sum rule for each electron position. Each is then shown to satisfy the other corresponding sum rule. The significance of the theorem for the construction of approximate “exchange‐correlation” and “correlation” energy functionals of density functional theory is also discussed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 相似文献
102.
The knowledge of hydrocarbon/water phase equilibria is important in the design and operation of equipment for petroleum transport and refining and petrochemical plants. The presence of water in a hydrocarbon mixture can affect the product quality and damage the operation equipment due to corrosion and formation of gas hydrates. Tracing the concentration of hydrocarbons in aqueous media is also important for technical purposes like preventing oil spills and for ecological concerns such as predicting the fate of these organic pollutants in the environment. 相似文献
103.
Roderich Tumulka 《Foundations of Physics》2007,37(2):186-197
In a recent paper Conway and Kochen, Found. Phys. 36, 2006, claim to have established that theories of the Ghirardi-Rimini-Weber
(RW) type, i.e., of spontaneous wave function collapse, cannot be made relativistic. On the other hand, relativistic GRW-type
theories have already been presented, in my recent paper, J. Stat. Phys. 125, 2006, and by Dowker and Henson, J. Stat. Phys.
115, 2004. Here, I elucidate why these are not excluded by the arguments of Conway and Kochen.
相似文献
104.
《Journal of Chemical Sciences》2005,117(5):525-531
The silicon atom may increase its coordination number to values greater than four, to form pentacoordinated compounds. It
has been observed experimentally that, in general, pentacoordinated compounds show greater reactivity than tetracoordinated
compounds. In this work, density functional theory is used to calculate the global softness and the condensed softness of
the silicon atom for SiH
n
F4−n
and SiH
n
F
5−n
1−
. The values obtained show that the global and condensed softness are greater in the pentacoordinated compounds than in the
tetracoordinated compounds, a result that explains the enhanced reactivity. If the results are analysed through a local version
of the hard and soft acids and bases principle, it is possible to suggest that in nucleophilic substitution reactions, soft
nucleophiles preferably react with SiH
n
F
5−n
1−
, and hard nucleophiles with SiH
n
F4−n
. 相似文献
105.
等腰三角形Mindlin板的自由振动分析 总被引:2,自引:0,他引:2
提出了一种新方法来对基于 Mindlin剪切变形理论的等腰三角形板进行自由振动分析 .此方法采用了一种新的基函数并利用 pb-2 Rayleigh-Ritz边界函数得到了一种新型的 Ritz方法 .这种方法的有效性通过收敛性和对比性分析得到了证实 .数值结果表明此方法相当精确有效 . 相似文献
106.
107.
This article proves the existence of singular directions of value distribution theory for some transcendental holomorphic curves in the n-dimensional complex projective space Pn(C). An example is given to complement these results. 相似文献
108.
A model for the flow of a fluid through a channel with parallel plates is investigated. The channel is narrow, so that the lubrication approximation may be applied. The channel walls are maintained at a constant temperature. Shear heating effects are included and the fluid viscosity decreases exponentially with temperature. When the flow is driven solely by shear stress or imposed velocity at the top, analytical progress is possible. When pressure gradient also drives the flow the problem is solved numerically. 相似文献
109.
戴伏生 《数学的实践与认识》2006,36(2):186-192
经典的D IJKSTRA和BELLM AN-F LOYD通信网络路由算法,只能根据特定网络参数得到最佳路由,却无法获得网络存在的全部可用路由,而通信网理论研究及网络管理等方面,往往需要获得节点之间的全部可用路由.研究出一种路由新算法,遵循逻辑代数运算规则、采用关联矩阵中行与行之间整合与删除方式计算,N个节点的网络只需N-1次整合及删除运算,就能得到源节点到任意节点两点之间全部路由结果.详细论证了算法的正确性与合理性,简介了算法的并行运算可行性及与经典路由算法的兼容性等问题.通过算例详细说明算法的计算过程,并验证其正确性. 相似文献
110.
The understanding of mesoscopic transport has now attained an ultimate simplicity. Indeed, orthodox quantum kinetics would seem to say little about mesoscopics that has not been revealed — nearly effortlessly — by more popular means. Such is far from the case, however. The fact that kinetic theory remains very much in charge is best appreciated through the physics of a quantum point contact. While discretization of its conductance is viewed as the exclusive result of coherent, single-electron-wave transmission, this does not begin to address the paramount feature of all metallic conduction: dissipation. A perfect quantum point contact still has finite resistance, so its ballistic carriers must dissipate the energy gained from the applied field. How do they manage that? The key is in standard many-body quantum theory, and its conservation principles. 相似文献