Accurate Kohn–Sham ionization potentials from scaled‐opposite‐spin second‐order optimized effective potential methods

One important property of Kohn–Sham (KS) density functional theory is the exact equality of the energy of the highest occupied KS orbital (HOMO) with the negative ionization potential of the system. This exact feature is out of reach for standard density‐dependent semilocal functionals. Conversely, accurate results can be obtained using orbital‐dependent functionals in the optimized effective potential (OEP) approach. In this article, we investigate the performance, in this context, of some advanced OEP methods, with special emphasis on the recently proposed scaled‐opposite‐spin OEP functional. Moreover, we analyze the impact of the so‐called HOMO condition on the final quality of the HOMO energy. Results are compared to reference data obtained at the CCSD(T) level of theory. © 2016 Wiley Periodicals, Inc.     

关于最大公因数的一个定理的推广

本文推广了关于最大公因数的一个定理.     

基于GRA和熵权以及Fuzzy-AHP组合模型的石油出口影响因素的分析——以拉美石油国家为例

选取经济、社会、石油资源、能源消费相关因素历史数据与拉美石油出口数据建立灰色关联度分析,取灰色关联度大于0.9且相对稳定的影响因素,分别基于熵和基于模糊层次分析进行综合评价.结果认为选取的影响因素对阿根廷和委内瑞拉,适用性良好;对厄瓜多尔,适用性较好.不同国家主要影响因素不同:对阿根廷,影响因素以资源类为主,尤其是人均能源消费对阿根廷石油出口具有高关联度;对厄瓜多尔,影响因素以经济类为主;对委内瑞拉,选取的因素与石油出口关联度均较高且分布均匀.     

Efficiently navigating a random Delaunay triangulation

Planar graph navigation is an important problem with significant implications to both point location in geometric data structures and routing in networks. However, whilst a number of algorithms and existence proofs have been proposed, very little analysis is available for the properties of the paths generated and the computational resources required to generate them under a random distribution hypothesis for the input. In this paper we analyse a new deterministic planar navigation algorithm with constant spanning ratio (w.r.t the Euclidean distance) which follows vertex adjacencies in the Delaunay triangulation. We call this strategy cone walk. We prove that given n uniform points in a smooth convex domain of unit area, and for any start point z and query point q; cone walk applied to z and q will access at most sites with complexity with probability tending to 1 as n goes to infinity. We additionally show that in this model, cone walk is ‐memoryless with high probability for any pair of start and query point in the domain, for any positive ξ. We take special care throughout to ensure our bounds are valid even when the query points are arbitrarily close to the border. © 2016 Wiley Periodicals, Inc. Random Struct. Alg., 49, 95–136, 2016     

Optical and dielectric properties of an isothiocyanato liquid crystal compound and comparison of its behavior with that of a homologous member

The properties of an isothiocyanato liquid crystal compound (code name S1) has been studied with a view to compare its behavior with that of another member of its homologous series (code name S5). Optical properties, such as refractive index, polarisability, and their anisotropies, have been evaluated with varying temperature and the orientational order experimentally determined from the study of polarisability anisotropy and compared with theoretically computed values. Dielectric studies have been conducted to determine not only the dielectric anisotropy but also the effective molecular dipole moment and its temperature dependence. The temperature variation of the angle of inclination (β) of molecular dipole moment with the director direction has also been determined and compared with that of S5. In order to determine the nature of molecular association in the mesophase, the molecular correlation factor (g) has been estimated from the measurements of dipole moments of compound in solution and compared with the values obtained for S5.     

磷化物三元混晶中电子-声子相互作用的维度和体积效应

考虑电子-声子耦合强度因维度而异,导出了描述三维、二维和一维混晶中电子-声子相互作用的哈密顿量。考虑构成三元混晶的两种二元晶体的晶格失配会使混晶体积随元素组分比改变,在推导三维、二维和一维三元混晶中极化子自陷能量和重整化有效质量时计入了离子相对位移与二元晶体原胞体积的关系。结果表明:磷化物三元混晶中极化子自陷能量和重整化有效质量随元素组分的变化关系呈明显的非线性特征,对晶格适配明显、电子-声子耦合较强的材料,体积效应不可忽略。维度越低,非线性特征和体积效应越明显。     

三基色白光LED的司辰节律因子研究

采用司辰节律因子模型,通过计算三基色白光LED光源在不同工作电流下的司辰节律因子,对可调色温的三基色白光LED光源进行非视觉效应研究。为了获取与自然光非视觉效应类似的LED白光,建立了司辰节律因子和相关色温分别相对于工作电流的关系模型,从而已知自然光的司辰节律因子和相关色温,就可以确定三基色LED的工作电流。通过测试一天内不同时刻的自然光光谱,根据上述模型推算出了三基色LED的工作电流。在所推算的三基色电流下,测试了白光LED光谱参数并计算了相应的司辰节律因子。与自然光司辰节律因子的对比结果表明,理论值和实验值的误差在1.1%以内,证实该方法具有可行性。本文所呈现的方法对于利用三基色白光LED模拟自然光具有一定的指导意义。     

多层对称薄膜的光子晶体光波导设计

基于多层对称薄膜的反射镜作用,设计了一种工作波长位于1550nm附近的基于周期性多层膜的光子晶体光波导。由平板波导的相关理论分析了波长在1515~1587nm范围内电磁波在波导中的传输性质。研究表明TE模和TM模在波导都是基模传输,其功率约束因子(Γ)限制在0.99~1之间,说明波导近乎完全将光波限制在其中传输。在控光能力上这种结构要比普通的三层薄膜波导更具优势。利用周期性多层膜的光子带隙结构,可以构造具有超低损耗的全向带隙介质光波导。