Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals

Extremely localized molecular orbitals (ELMOs), namely orbitals strictly localized on molecular fragments, are easily transferable from one molecule to another one. Hence, they provide a natural way to set up the electronic structure of large molecules using a data base of orbitals obtained from model molecules. However, this procedure obviously increases the energy with respect to a traditional MO calculation. To gain accuracy, it is important to introduce a partial electron delocalization. This can be carried out by defining proper optimal virtual orbitals that supply an efficient set for nonorthogonal configurations to be employed in VB-like expansions.     

Chemical bonding in view of electron charge density and kinetic energy density descriptors

Stalke's dilemma, stating that different chemical interpretations are obtained when one and the same density is interpreted either by means of natural bond orbital (NBO) and subsequent natural resonance theory (NRT) application or by the quantum theory of atoms in molecules (QTAIM), is reinvestigated. It is shown that within the framework of QTAIM, the question as to whether for a given molecule two atoms are bonded or not is only meaningful in the context of a well‐defined reference geometry. The localized‐orbital‐locator (LOL) is applied to map out patterns in covalent bonding interaction, and produces results that are consistent for a variety of reference geometries. Furthermore, LOL interpretations are in accord with NBO/NRT, and assist in an interpretation in terms of covalent bonding. © 2008 Wiley Periodicals, Inc.J Comput Chem, 2009.     

Density of states of a two-dimensional electron gas measured by high-resolution photoelectron spectroscopy

We present high energy-resolution photoemission measurements of the spectral density at the discrete quantized electronic levels of a two-dimensional (2D) electron gas. The dynamical 2D electron gas has been obtained by generating a strong accumulation layer at the (110) surface of narrow-gap III–V semiconductors. Exploitation of a number of cases generating band bending (metallic chains or clusters, atomic structure, defects) demonstrates the generality of 2D electron gas formation at charge-accumulated semiconductor surfaces. A self-consistent solution of the Poisson and Schrödinger equations gives the potential well shape, the sub-band energy level position and the accumulated charge density, in excellent agreement with the present experimental data.     

Blow-up Sets to a Coupled Heat System

This paper deals with a heat system coupled via local and localized sources subject to null Dirichlet boundary conditions. In a previous paper of the authors, a complete result on the multiple blow-up rates was obtained. In the present paper, we continue to consider the blow-up sets to the system via a complete classification for the nonlinear parameters. That is the discussion on single point versus total blow-up of the solutions. It is mentioned that due to the influence of the localized sources, there is some substantial difficulty to be overcomed there to deal with the single point blow-up of the solutions.     

微通道局部加热气泡动力学实验研究

实验研究了在水平放置的低高宽比聚二甲基硅氧烷(polydimethylsiloxane,PDMS)微槽道(300μm×60μm)内的局部位置给予恒定热流密度条件下气泡的核化沸腾、生长和运动情况,实验中的工质采用FC-72,并用真空泵抽至室温下的饱和气压。研究发现微通道内起始沸腾需要比常规槽道更大的壁面过热度,液体流量和加热速率对气泡的生长和运动有很大的影响。     

Nonlinear edge modes in a honeycomb electrical lattice near the Dirac points

We examine - both experimentally and numerically - a two-dimensional nonlinear driven electrical lattice with honeycomb structure. Drives are considered over a range of frequencies both outside (below and above) and inside the band of linear modes. We identify a number of discrete breathers both existing in the bulk and also (predominantly) ones arising at the domain boundaries, localized either along the arm-chair or along the zig-zag edges. The types of edge-localized breathers observed and computed emerge in distinct frequency bands near the Dirac-point frequency of the dispersion surface while driving the lattice subharmonically (in a spatially homogeneous manner). These observations/computations can represent a starting point towards the exploration of the interplay of nonlinearity and topology in an experimentally tractable system such as the honeycomb electrical lattice.     

多孔介质中两相不可压缩可混溶驱动问题的动态混合元方法及其特征修正格式

许多依赖时间的问题涉及到局部化现象,如突出的前沿位置、激波、边界层等, 其位置随时间而变动.多孔介质中两相不可压缩可混溶驱动问题是一典型的、有代表性 的"局部化现象"问题,其数学模型为耦合非线性偏微分方程组的初边值问题.为减轻数 值解在局部前沿位置的数值振荡,提高解的精确性,本文给出了该问题的动态混合元格 式和沿特征线修正的动态混合元格式,证明了其收敛性,并给出了误差估计.     

自由来流湍流与三维壁面局部粗糙诱导平板边界层不稳定T-S波的数值研究

采用直接数值模拟（DNS）方法,研究了在自由来流湍流与三维壁面局部粗糙作用下平板边界层内诱导产生不稳定T-S波的物理问题.数值结果可知,在平板边界层内发现了二维和三维T-S波组成的波包空间序列以及求得了波包向前传播的群速度大小,从而证明了自由来流湍流与三维壁面局部粗糙作用是激励平板边界层内诱导产生不稳定T-S波的一种机制.随后,建立了平板边界层内被激发的二维和三维T S波的初始幅值与自由来流湍流度,三维壁面局部粗糙的流向长度、展向宽度及法向高度之间的关系.这一问题的深入研究,进一步完善了流动稳定性与湍流理论.     

硅量子点发光的激活及其物理模型研究

在真空或惰性气体中制备的硅量子点发光很弱,硅量子点表面被氢较好钝化后的发光也不强.硅量子点表面的硅氧键或硅氮键能破坏这种钝化并在带隙中形成局域电子态,在局域电子态对应的激活中心有很强的发光.可以用这种方式构建发光物质,控制硅量子点表面的键合可获得不同波长的发光.在硅量子点的发光激活处理过程中,退火是很重要的环节.对于硅量子点发光激活的机理,本文给出了相应的物理模型.实验证明,在600和700 nm波长附近观察到了激活硅量子点的受激发光,在1500 nm到1600 nm波长范围观察到了激活硅量子点的较强发光.     

局地强迫激发的非线性长波扰动

利用扰动法导得了非线性强迫Boussinesq方程,利用数值解讨论了地形和外源等局地强迫激发的非线性长波扰动的一般性状和时间演变特征,并对移动性孤波与地形的相互作用进行了分析研究。