MDSLB:A new static load balancing method for parallel molecular dynamics simulations

Large-scale parallelization of molecular dynamics simulations is facing challenges which seriously affect the simula- tion efficiency, among which the load imbalance problem is the most critical. In this paper, we propose, a new molecular dynamics static load balancing method （MDSLB）. By analyzing the characteristics of the short-range force of molecular dynamics programs running in parallel, we divide the short-range force into three kinds of force models, and then pack- age the computations of each force model into many tiny computational units called ＂cell loads＂, which provide the basic data structures for our load balancing method. In MDSLB, the spatial region is separated into sub-regions called ＂local domains＂, and the cell loads of each local domain are allocated to every processor in turn. Compared with the dynamic load balancing method, MDSLB can guarantee load balance by executing the algorithm only once at program startup without migrating the loads dynamically. We implement MDSLB in OpenFOAM software and test it on TianHe-lA supercomputer with 16 to 512 processors. Experimental results show that MDSLB can save 34%-64% time for the load imbalanced cases.     

A new N~* resonance as a hadronic molecular state

We report our recent work on a hadronic molecule state of the K(K)N system with I=1/2 and J~P=1/2~+. We assume that the A(1405) resonance and the scalar mesons, f_0(980), a_0(980), are reproduced as quasi-bound states of (K)N and K(K), respectively. Performing non-relativistic three-body calculations with a variational method for this system, we find a quasibound state of the K(K)N system around 1910 MeV below the three-body breakup threshold. This state corresponds to a new baryon resonance of N~* with J~P = 1/2~+. We find also that this resonance has the cluster structure of the two-body bound states keeping their properties as in the isolated two-particle systems. We also briefly discuss another hadronic molecular state composed by two (K) and one (N), which corresponds to a Ξ~* resonance.     

Explanation of Y(4630) as a hadronic resonant state

Theorists have given various explanations for the discovery of Y(4630). We find that if Y(4630) is interpreted as the D-wave resonant state of the begin{document}$ Lambda_c bar {Lambda}_c $end{document} system, the particle mass, decay width, and all quantum numbers are consistent with experimental observations. We use the Bonn approximation to obtain the interaction potential of the one boson exchange model. Then, we extend the complex scaling method to calculate the bound and resonant states. The results indicate that the begin{document}$ Lambda_c bar{Lambda}_c $end{document} system can form not only the bound state of the S wave but also the resonant state of the high angular momentum, and the begin{document}$ ^3D_1 $end{document} wave resonant state can explain the structure of Y(4630) very well.     

A generalized two-mode entangled state: Its generation,properties, and applications

Using the technique of integration within an ordered product of operators we construct a generalized two-mode entangled state, which can be generated by an asymmetrical beam splitter （BS）. Some important properties of this state, such as orthogonality and Schmidt decomposition, are also dis- cussed by deriving the expression of BS operator in coordinate representation. As its applications, to conjugate state, obtain operator identities, generate new squeezing operators （squeezed state） are also presented. It is shown that the fidelity of quantum teleportation can be enhanced under certain case by using the asymmetrical new squeezed state as entangled resource.     

On the direct determination of constrained pure state one-electron density matrices: Part I. A new theoretical model for closed-shell systems

A new method based on the penalty-function way of satisfying equality constraints is proposed for the determination of constrained pure state one-electron density matrices for closed-shell many-electron systems. The algorithm suggested can handle many constraints simultaneously. Certain interesting features of the proposed algorithm are discussed with numerical examples.     

一类环状非球谐振子势场中相对论粒子的束缚态解

提出了一种新的环状非球谐振子势, 在标量势与矢量势相等的条件下，给出了其Klein-Gordon方程和Dirac方程的束缚态解. Klein-Gordon方程的θ角向波函数以超几何函数表示，径向波函数可用合流超几何函数或广义拉盖尔多项式表示，能谱方程由径向波函数满足的束缚态边界条件得到. Dirac方程的旋量波函数可用Klein-Gordon方程的解构造. 关键词： 环状非球谐振子势 Klein-Gordon方程 Dirac方程 束缚态     

一种确定双原子分子基电子态的新方法

针对某些双原子分子基电子态与激发态势能曲线存在相交,从而引起利用从头计算确定分子基电子态时因初始输入不同而确定出的基态不同的情况,提出了一种将势能曲线计算和优化计算相结合确定基电子态的方法,并运用它确定B+2分子的基电子态.解释了文献中对于它的基电子态的计算出现不同结果的原因.     

A new optical field state as an output of diffusion channel when the input being number state

By analyzing theoretical scheme of quantum controlling through photon addition,we propose a new optical field whose density operator asρ=λ(1-λ)l:Ll(-λ2aa/1-λ)e-λaa:(here::denotes normal ordering symbol),which is named Laguerre-polynomialweighted chaotic state.We show that such state is the solution to the master equation d/dtρ=-κ(aaρ+ρaa-aρa-aρa),describing a diffusion channel,with the initial number state|l l|,andλ=1/(1+κt).This new state is characteristic of possessing photon number l+κt at time t,so the photon number by adjusting the diffusion parameterκcan be controlled.This master equation is solved using the summation method within ordered product of operators and the entangled state representation.The physical difference between the diffusion and the amplitude damping is noted.     

Orthogonality constrained general variational calculation of excited state wavefunctions and energies: A new strategy

A viable strategy is developed for the general variational calculation of excited state wavefunctions which are constrained to remainorthogonal to all the lower-lying states of the samesymmetry. A key element of the strategy is to employ the penalised functional procedure for enforcing the relevant orthogonality constraints and the method of steepest descent to locate the constrained minima with respect to all variables, linear as well as nonlinear. The workability of the algorithm is tested by applying the technique for the optimization of nonlinear parameters in trial functions for the 2s state of H atom and singlet 1s2s states of helium atom and some isoelectronic ions.     

Electron spin resonance of the two-dimensional metallic state and the quantum Hall state in a Si/SiGe quantum well

We report electrically detected electron spin resonance (ESR) measurements of a high mobility two-dimensional (2D) electron system formed in a Si/SiGe quantum well, with millimeter wave in a high magnetic field . The negative ESR signal observed under an in-plane magnetic field gives direct evidence that the spin polarization leads to a resistance increase in the 2D metallic state. Suppression of spin decoherence was observed in the quantum Hall state at the Landau level filling factor ν=2. Strength of the nuclear magnetic field in the resonance is evaluated to be less than , much smaller than that reported for GaAs/AlGaAs heterostructures.     

Determinant of Wave Operator as a Measure for Resonance and Bound States in One-Dimensional Potential Scattering System

The determinant of the wave operator or its transposed operator (source operator) works as a measure for resonance and bound states in one-dimensional potential scattering system. This fact is based on an identity proved here: the determinant of the wave or source operator equals to the transmission coefficient, which represents the field amplitude in the forward side of the scatterer. Utilizing this measure, resonance and bound states in one-dimensional system are properly assigned without solving wave equation. In future, local enhancement of optical near-field in three-dimensional system, i.e., local plasmon resonance will be treated, generalizing the present method.