Improving the applicability of discrete phase simulations by smoothening their exchange fields

Discrete phase (DP) models are widely used in simulating dilute particle flows. In these methods point-masses that are representing parcels of particles are traced through the computational domain by evaluating local force balances. Their influence on the continuous phase is expressed by momentum exchange fields, which are based on the loss or gain of the particles’ momentum.     

Unit cell dependence of optical matrix elements in tight-binding theory: The case of zigzag graphene nanoribbons

In the tight-binding theory, momentum matrix elements (MMEs) needed to calculate the optical properties are normally computed using a formulation based on the gradient of the Hamiltonian in the k space. We demonstrate the inadequacy of this formulation by considering the case of zigzag graphene nanoribbons. We show that one obtains wrong values of MMEs, in violation of the well-known selection rules, if the unit cell chosen in the calculations does not incorporate the symmetries of the bulk. This is in spite of the fact that the band structure is insensitive to the choice of the unit cell. We substantiate our results based on group-theoretic arguments. Our observations will open an avenue for proper formulation of MMEs.     

量子化学中的电子轨道成像术

文章通过两个具体的实例阐明一个重要的观点：以电子动量谱学实验提供的电子能谱和电子动量谱为依据，人们可以在众多的量子化学轨道理论中择优．在此理论基础上，利用现代计算机图像技术，人们既可以在位置坐标空间中，也可以在动量空间中以不同的图形将电子轨道展示出来，这就是新近人们称之为电子轨道成像技术或“看”电子轨道的技术．电子轨道成像术能积极地促进电子动量谱学与邻近各学科的交叉．     

电子动量谱仪的研制和He原子的电子动量谱学实验

此文概要描述了国内首台电子动量谱仪的研制，以及利用这台谱仪对Ｈｅ原子进行电子动量谱学实验所得的结果。     

He原子(e,3e)反应中末态波函数的动量相关

在前期工作的基础上,进一步考虑了He原子(e,3e)反应中末态四体的动量相关.用改进后的理论计算了高能电子入射双电离He原子的五重微分截面(FDCS).与前期理论相比,所得结果大大地改善了理论曲线与实验结果的吻合程度.     

Wigner transformation,momentum space topology,and anomalous transport

Using derivative expansion applied to the Wigner transform of the two- point Green function we analyse the anomalous quantum Hall effect (AQHE), and the chiral magnetic effect (CME). The corresponding currents are proportional to the momentum space topological invariants. We reproduce the conventional expression for the Hall conductivity in 2+1$2+1$ D. In 3+1$3+1$ D our analysis allows to explain systematically the AQHE in topological insulators and Weyl semimetals. At the same time using this method it may be proved, that the equilibrium CME is absent in the wide class of solids, as well as in the properly regularized relativistic quantum field theory.     

Observation of Asymmetric Oxidation Catalysis with B20 Chiral Crystals**

The study of heterogeneous reactions for enantiomeric processes based on inorganic crystals has been resurgent in recent years. However, the question remains how homochirality develops in nature and chemical reactions. Here, the successful growth of B20 group PdGa single crystals with different chiral lattices enabled us to achieve enantioselective recognition of 3,4-dihydroxyphenylalanine (DOPA) based on a new mechanism, namely orbital angular momentum (OAM) polarization. The orbital textures of PdGa crystals indicate large OAM polarization near the Fermi level and carrying opposite signs. A positive or negative magnetization in the [111] direction is expected depending on the chiral lattice of PdGa crystals. Due to this, the adsorption energies of PdGa crystals and DOPA molecules differ depending on how well the O-2p orbital of DOPA pairs with the Pd-4d orbital of PdGa. The results provide one possible explanation for how chirality arises in nature by providing an enantioselective route with pure inorganic crystals.     

Reversibility and irreversibility from an initial value formulation

From a time evolution equation for the single particle distribution function derived from the N-particle distribution function (A. Muriel, M. Dresden, Physica D 101 (1997) 297), an exact solution for the 3D Navier–Stokes equation – an old problem – has been found (A. Muriel, Results Phys. 1 (2011) 2). In this Letter, a second exact conclusion from the above-mentioned work is presented. We analyze the time symmetry properties of a formal, exact solution for the single-particle distribution function contracted from the many-body Liouville equation. This analysis must be done because group theoretic results on time reversal symmetry of the full Liouville equation (E.C.G. Sudarshan, N. Mukunda, Classical Mechanics: A Modern Perspective, Wiley, 1974). no longer applies automatically to the single particle distribution function contracted from the formal solution of the N-body Liouville equation. We find the following result: if the initial momentum distribution is even in the momentum, the single particle distribution is reversible. If there is any asymmetry in the initial momentum distribution, no matter how small, the system is irreversible.     

Enhancement of equity portfolio performance using data envelopment analysis

This paper examines the applicability of data envelopment analysis (DEA) as a basis of selection criteria for equity portfolios. It is the first DEA application for constructing a combined equity investment strategy that aims to integrate the benefits of both value investing and momentum investing. The 3-quantile portfolios are composed of a comprehensive sample of Finnish non-financial stocks based on their DEA efficiency scores that are calculated using three variants of DEA models (the constant returns-to-scale, the super-efficiency, and the cross-efficiency models). The performance of portfolios is evaluated on the basis of the average return and several risk-adjusted performance metrics throughout the 1994–2010 sample period.     

Attitude maneuver of liquid-filled spacecraft with a flexible appendage by momentum wheel

Attitude maneuver of liquid-filled spacecraft with an appendage as a cantilever beam by momentum wheel is studied.The dynamic equations are derived by conservation of angular momentum and force equilibrium principle.A feedback control strategy of the momentum wheel is applied for the attitude maneuver.The residual nutation of the spacecraft in maneuver process changes with some chosen parameters,such as steady state time,locations of the liquid container and the appendage,and appendage parameters.The results indicate that locations in the second and fourth quadrants of the body-fixed coordinate system and the second quadrant of the wall of the main body are better choices for placing the liquid containers and the appendage than other locations if they can be placed randomly.Higher density and thicker cross section are better for lowering the residual nutation if they can be changed.Light appendage can be modeled as a rigid body,which results in a larger residual nutation than a flexible model though.The residual nutation decreases with increasing absolute value of the initial sloshing angular height.