LBM伪势MRT三维模型GPU并行计算的性能优化

格子Boltzmann方法伪势模型算法中的格点间计算未完全局部化,因此在并行计算时需要更多次的全局内存读写、使用更多数量的寄存器和线程同步操作,从而导致GPU并行计算效率下降.本文针对伪势模型并行计算的局限性,基于三维十五速格子结构的多松弛时间伪势模型,以气液相分离为算例,通过合并访问的方式提高全局内存的读写效率;并提出一种"定向转移"算法,提高格子边界格点获取邻居格点数据的效率;最后探索不同资源分配中各种因素对计算效率的影响,总结最优资源分配的方法.     

The Effect of Temperature on Lattice Mechanical Properties of Noble and Transition Metals

A simple pseudopotential model is used for the calculation of the temperature dependence of lattice mechanical properties which also depend on the phonon density of states such as lattice heat capacity C _V , Debye temperature _D, harmonic contribution to free energy, thermal pressure, isothermal bulk modulus corrected to the fourth order, volume thermal expansion coefficient , Debye-Waller factor, mean-square displacement, Debye-Waller temperature parameter, and X-ray characteristic temperature _M of Cu, Ag, Au, Ni, Pd, Pt, Rh, and Ir. The contribution of d-like electrons is taken into account by introducing repulsive short-range Born-Mayer-like term. Very recently proposed screening function due to Sarkar et al. has been used to obtain the screened form factor. The theoretical results are compared with experimental findings wherever possible. A good agreement between theoretical investigations and experimental findings show the ability of our model potential to reproduce wide class of properties in noble and transition metals.     

On the Pseudopotential Model of Interacting Particle and Electrical Conductivity of Fully Ionized Plasma

The value of the Coulomb logarithm, as a determining factor in investigations on the kinetic properties of plasma, is calculated on the basis of effective potentials of particle interactions of dense semiclassical plasma. The expression for the electrical conductivity of dense semiclassical nonideal plasma, which is compared with the results of other authors, is calculated using the Coulomb logarithm. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Temperature variation of the Debye-Waller factors of Ba++ and F− ions in BaF2 powder by x-ray diffraction

The temperature variation of the Debye-Waller factors of Ba⁺⁺ and F⁻ ions in BaF₂ powder has been studied using x-ray powder diffraction over the temperature range 77°–298°K. A continuous flow cryostat has been specially fabricated for this purpose for the YPC 50 NM powder diffractometer available in the department. The Debye-Waller factors of Ba⁺⁺ and F⁻ between room temperature and 879°K have been measured using single crystal neutron diffraction by Cooperet al. Theoretical lattice dynamics shell model calculations using a 7-parameter model in a quasiharmonic approximation have been done over a temperature range 77° to 879°K. The theoretical values have been compared with the present x-ray measurements and the single crystal neutron diffraction values and the results are discussed.     

Pseudopotential study of lattice parameter and heat of formation for substitutional alloys

Ashcroft’s empty core pseudopotential is applied to the substitutional alloy (K-CS) to calculate the heat of formation and lattice parameter over the entire concentration range. At any concentration the defect crystal is considered to be equivalent to a perfect crystal with a modified lattice parameter and the potential parameter for the defect crystal is calculated by using some suitable interpolation formula. The calculated results agree well with the available experimental results.     

Molecular Spin Crossover Materials: Review of the Lattice Dynamical Properties

The lattice dynamical aspects of the spin crossover phenomenon in molecular solids—displaying intricate couplings between the electronic spin state of the molecules and the lattice properties—are reviewed. Emphasis is on experimental and theoretical approaches giving access to the vibrational spectra and to key properties, such as the heat capacity, vibrational entropy and enthalpy, lattice rigidity, elastic constants, and elastic interactions. Recent results in relation to surface and finite size effects as well as with ultrafast out‐of‐equilibrium phenomena are also covered.     

On the Lowest Energy Nucleation Path in a Supersaturated Lattice Gas

A lattice gas with non-conserved spin flip dynamics (of both non-Glauber and Glauber types) is considered at TT _c , the critical temperature. For arbitrary supersaturation, S, a general expression for the inverse of the nucleation rate along the lowest energy path is derived. The exponential part is identical to the one by Neves and Schonmann [Commun. Math. Phys. 137:20 (1991)]. The preexponential can be expressed in terms of elliptic theta-functions for small S, and in the limits, respectively, of ST/ or ST/ (– being the nearest-neighbor interaction energy), elementary versions of the general expression are further obtained. The preexponential has a smooth component, as well as small-scale modulations which are approximately periodic in the inverse supersaturation. For ST/, the smooth part is proportional to , in contrast to the zero-T limit where it is linear in S. The latter limit becomes apparent only at extremely low temperatures which are cubic in S.     

The Percolation Transition for the Zero-Temperature Stochastic Ising Model on the Hexagonal Lattice

On the planar hexagonal lattice , we analyze the Markov process whose state (t), in , updates each site v asynchronously in continuous time t0, so that _v (t) agrees with a majority of its (three) neighbors. The initial _v (0)'s are i.i.d. with P[ _v (0)=+1]=p[0,1]. We study, both rigorously and by Monte Carlo simulation, the existence and nature of the percolation transition as t and p1/2. Denoting by ⁺(t,p) the expected size of the plus cluster containing the origin, we (1) prove that ⁺(,1/2)= and (2) study numerically critical exponents associated with the divergence of ⁺(,p) as p1/2. A detailed finite-size scaling analysis suggests that the exponents and of this t= (dependent) percolation model have the same values, 4/3 and 43/18, as standard two-dimensional independent percolation. We also present numerical evidence that the rate at which (t)() as t is exponential.     

Lattice Dynamics of Some Fcc F-Shell Metals

A model pseudopotential depending on an effective core radius but otherwise parameter free is used to study the binding energy, equation of state, ion-ion interaction, phonon dispersion curves (q-space and r-space analysis), phonon density of states, Debye temperature, mode Grüneisen parameters, dynamical elastic constants, Debye-Waller factor, mean-square displacement, Debye-Waller temperature parameter and propagation velocities of elastic waves of some fcc f-shell metals La, Yb, Ce, and Th. The contribution of the s-like electrons is calculated in the second-order perturbation theory for the model potential while d- and f-like electron is taken into account by introduction of repulsive short-range Born-Mayer term. Very recently proposed screening function due to Sarkar et al. has been used to obtain the screened form factor. The parameter of the potential is evaluated by zero pressure condition. Which is independent of any fitting procedure. An excellent agreement between theoretical investigations and experimental findings prove the ability of the potential for d- and f-shell metals exclusively.     

On the Diffusion in a Lattice Gas Model: Group-Theoretic Approach

Motivated by some recent results concerning the model of a noninteracting one-dimensional lattice gas with an order preservation of particles where multiple occupancy of the sites is not excluded, we give new symmetries and new reductions of the corresponding continuum nonlinear partial differential equation. Closed-form analytic solutions are found.     

Temperature variation of the Debye-Waller factors of metal and halide ions in CsCl and CsBr powders by X-ray diffraction. I. Debye-Waller factors of Cs+ and Cl− ions in CsCl from room temperature to 90°K

The temperature variation of the Debye-Waller factors of Cs⁺ and Cl⁻ ions in CsCl powder has been studied using X-ray powder diffraction. A continuous flow cryostat has been used to record the diffractograms and the integrated intensities of the Bragg peaks at different temperatures have been obtained. The integrated intensities of the odd and even reflections have been analysed following the structure of the CsCl compound and the Debye-Waller factors of the Cs⁺ and Cl⁻ ions have been estimated. The results have been verified by structure factor least squares refinement. Theoretical shell model lattice dynamical calculations have been done using a 7-parameter model in the harmonic approximation and the values compared with the present X-ray measurements.     

A Lattice Boltzmann Model and Simulation of KdV-Burgers Equation

A lattice Boltzmann model of KdV-Burgers equation is derived by using the single-relaxation form of the lattice Boltzmann equation. With the present model, we simulate the traveling-wave solutions, the solitary-wave solutions, and the sock-wave solutions of KdV-Burgers equation, and calculate the decay factor and the wavelength of the sock-wave solution, which has exponential decay. The numerical results agree with the analytical solutions quite well.     

On Study of Solutions of Kac-van Moerbeke Lattice and Self-dual Network Equations

The closed form of solutions of Kac-van Moerbeke lattice and self-dual network equations are considered by proposing transformations based on Riccati equation, using symbolic computation. In contrast to the numerical computation of travelling wave solutions for differential difference equations, our method obtains exact solutions which have physical relevance.     

A Lattice Boltzmann Model and Simulation of KdV-Burgers Equation

A lattice Boltzmann model of KdV-Burgers equation is derived by using the single-relaxation form of the lattice Boltzmann equation. With the present model, we simulate the traveling-wave solutions, the solitary-wave solutions, and the sock-wave solutions of KdV-Burgers equation, and calculate the decay factor and the wavelength of the sock-wave solution, which has exponential decay. The numerical results agree with the analytical solutions quite well.     

Thorium: Phase transformations and equation of state to 300 GPa

Abstract

Equation of state and phase transformations of thorium metal have been investigated to 300 GPa at 300 K in a diamond anvil cell using energy dispersive X-ray diffraction employing synchrotron source. Phase transformations in the 70–100 GPa range indicative of 5f-electron bonding are observed and thorium metal is isostructural with its 4f counterpart cerium at ultra high pressures. The measured static equation of state of thorium to 300GPa (volume fraction V/V _o = 0.40) at 300K is given. At high pressures, the sd to f electronic transfer has significant influence on the measured equation of state of thorium.     

在格点上构造计算胶球质量的新途径

发展了一种为了计算胶球质量而构造格点算符的新途径.基于所选用算符的连续极限与状态量子数JPC两者之间的联系,状态的自旋就可以在数值模拟中唯一和直接地被确定下来.进而,这一途径可以被应用于计算任意自旋J的胶球质量.在淬火近似下,给出在SU(3)纯规范场中0⁺⁺态和2⁺⁺态胶球质量的初步结果,它们分别是1754(85)(86)MeV和2417(56)(117)MeV.     

Application of Exp-Function Method to Discrete Nonlinear SchrSdinger Lattice Equation with Symbolic Computation

In this paper, we present an extended Exp-function method to differential-difference equation（s）. With the help of symbolic computation, we solve discrete nonlinear Schrodinger lattice as an example, and obtain a series of general solutions in forms of Exp-function.     

Uniqueness of the Ground State in Weak Perturbations of Non-Interacting Gapped Quantum Lattice Systems

We consider a general weak perturbation of a non-interacting quantum lattice system with a non-degenerate gapped ground state. We prove that in a finite volume the dependence of the ground state on the boundary condition exponentially decays with the distance to the boundary, which implies in particular that the infinite-volume ground state is unique. Also, equivalent forms of boundary conditions for ground states of general finite quantum systems are discussed.On leave from Institute for Information Transmission Problems, Moscow, Russia.     

General Propagation Lattice Boltzmann Model for the Boussinesq Equation

A general propagation lattice Boltzmann model is used to solve Boussinesq equations. Different local equilibrium distribution functions are selected, and the macroscopic equation is recovered with second order accuracy by means of the Chapman–Enskog multi-scale analysis and the Taylor expansion technique. To verify the effectiveness of the present model, some Boussinesq equations with initial boundary value problems are simulated. It is shown that our model can remain stable and accurate, which is an effective algorithm worthy of promotion and application.     

On the neutron diffraction in crystals in the field of a sound wave

Diffraction of neutrons in crystals under influence of a sound wave is considered. The probability of scattering of neutrons at the elastic interaction with the crystal is calculated. On the contrary, scattering of neutrons by an acoustical phonon has inelastic character. The possibility to control the Debye-Waller factor is shown.