Interatomic interactions in momentum space. Momentum density and kinetic energy in chemical bonding

On the basis of the virial theorem for a uniform scaling process of a polyatomic system, the total energy and its gradient are quantitatively related with the behavior of the electron density in momentum space through the kinetic energy of the system. For attractive and repulsive interactions, the behavior of the momentum density distribution and its effect on the stabilization energy and the interatomic force are examined. Some guiding principles are deduced for their interrelation. The results are used to clarify the role of kinetic energy in chemical bonding. Possible energy partitioning in this approach is also mentioned.     

M-indeterminate distributions in quantum mechanics and the non-overlapping wave function paradox

We consider the non-overlapping wave function paradox of Aharanov et al., wherein the relative phase between two wave functions cannot be measured by the moments of position or momentum. We show that there is an unlimited number of other expectation values that depend on the phase. We further show that the Wigner distribution is M-indeterminate, that is, a distribution whose moments do not uniquely determine the distribution. We generalize to more than two non-overlapping functions. We consider arbitrary representations and show there is an unlimited number of M-indeterminate distributions. The dual case of non-overlapping momentum functions is also considered.     

Evolutions of the momentum density,deformation tensor and the nonlocal term of the Camassa–Holm equation

Methods originally developed to study the finite time blow-up problem of the regular solutions of the three dimensional incompressible Euler equations are used to investigate the regular solutions of the Camassa–Holm equation. We obtain results on the relative behaviors of the momentum density, the deformation tensor and the nonlocal term along the trajectories. In terms of these behaviors, we get new types of asymptotic properties of global solutions, blow-up criterion and blow-up time estimate for local solutions. More precisely, certain ratios of the quantities are shown to be vaguely monotonic along the trajectories of global solutions. Finite time blow-up of the accumulated momentum density is necessary and sufficient for the finite time blow-up of the solution. An upper estimate of the blow-up time and a blow-up criterion are given in terms of the initial short time trajectorial behaviors of the deformation tensor and the nonlocal term.     

An online gradient method with momentum for two-layer feedforward neural networks

An online gradient method with momentum for two-layer feedforward neural networks is considered. The momentum coefficient is chosen in an adaptive manner to accelerate and stabilize the learning procedure of the network weights. Corresponding convergence results are proved, that is, the weak convergence result is proved under the uniformly boundedness assumption of the activation function and its derivatives, moreover, if the number of elements of the stationary point set for the error function is finite, then strong convergence result holds.     

C4H10分子的价电子的结构研究

We report here the measurements of valence electron structure for the n-butane (C4H10) using high resolution (ΔE=0.9 eV FWHM, ΔP=0.1 a.u.) (e,2e) spectrometer. The impact energy was 1200eV plus binding energy (i.e. 1206 to 1232 eV) and symmetric non-coplanar kinematics was employed. The inner-and outer-valence energy spectrum is in agreement with published Photoelectron data. The experimental momentum profiles have been compared with calculations obtained using Hartree-Fock method with the minimum basis set and a high-level basis set, and also using density functional theory (DFT) density methods with a high level basis set. The agreement between theory and experiment for shape of orbital electron momentum distributions is generally good.     

蛋白质分子中生物能量传输基本方程椭圆波解的讨论

在庞小峰关于蛋白质分子能量传输基本方程的基础上,求出了该方程的另一类解析解－－椭圆皮解。并验证了孤子解的存在性。还获得了椭圆波解的质量、动量和能量表达工。     

CONVERGENCE OF GRADIENT METHOD WITH MOMENTUM FOR BACK-PROPAGATION NEURAL NETWORKS

In this work, a gradient method with momentum for BP neural networks is considered. The momentum coefficient is chosen in an adaptive manner to accelerate and stabilize the learning procedure of the network weights. Corresponding convergence results are proved.     

Evolution of shear bands in bulk metallic glasses under dynamic loading

Shear band spacing in Zr-based bulk metallic glasses (BMGs) under dynamic loads is found to vary with position and local strain rate in the indented region. To investigate the dependence of shear band evolution characteristics on local strain rate and normal stress, a micromechanical model based on momentum diffusion is proposed. The thermo-mechanical model takes into account the normal stress dependence of yield stress, the free volume theory and the associated viscosity change within the shear band region. Temperature rise is obtained from the balance between the heat diffusion to the adjacent regions from a shear band and the heat generation due to the accumulated plastic work in a shear band. The parametric study has revealed that thermal effects play a minor role when the critical shear displacement is below 10 nm (as in nanoindentation) but become significant when the shear displacement accumulated in a shear band is of the order of hundreds of nanometers (as in uniaxial compression and in dynamic indentations). Finally, it is found that the normal stress plays a crucial role in the deformation behavior of BMGs by not only decreasing the time for shear band formation but also increasing the temperature rise significantly.     

Regular reduction of controlled Hamiltonian system with symplectic structure and symmetry

In this paper, our goal is to study the regular reduction theory of regular controlled Hamiltonian (RCH) systems with symplectic structure and symmetry, and this reduction is an extension of regular symplectic reduction theory of Hamiltonian systems under regular controlled Hamiltonian equivalence conditions. Thus, in order to describe uniformly RCH systems defined on a cotangent bundle and on the regular reduced spaces, we first define a kind of RCH systems on a symplectic fiber bundle. Then we introduce regular point and regular orbit reducible RCH systems with symmetry by using momentum map and the associated reduced symplectic forms. Moreover, we give regular point and regular orbit reduction theorems for RCH systems to explain the relationships between RpCH-equivalence, RoCH-equivalence for reducible RCH systems with symmetry and RCH-equivalence for associated reduced RCH systems. Finally, as an application we regard rigid body and heavy top as well as them with internal rotors as the regular point reducible RCH systems on the rotation group SO(3) and on the Euclidean group SE(3), as well as on their generalizations, respectively, and discuss their RCH-equivalence. We also describe the RCH system and RCH-equivalence from the viewpoint of port Hamiltonian system with a symplectic structure.