To solve long time-consuming problem in analysis of large-scale quantum transport systems based on first-principles calculations, we analyze hot spots of self-consistent iterations within the framework that combines non-equilibrium Green's function with density functional theory, namely DFT+NEGF method. Two parallel computing schemes based on MPI/OpenMP are proposed to deal with energy point integration and matrix inversion/multiplication. For energy point integral parallelism, sparse matrix as well as energy points should be assigned to each process over data initialization according to round-robin scheduling algorithm. Either MPI based ScaLAPACK subroutine or OpenMP based Intel MKL subroutine can be called to realize matrix inversion/multiplication parallelization. A sub-linear speedup ratio curve is obtained for energy point integral parallelism due to the fact that calculations related with different energy points are mutually independent. OpenMP parallelism adopts shared memory patterned data exchange mechanism and overhead of switching threads is rather small, and consequently it is better in computing efficiency but worse in code scalability than MPI implementation.

A boundary element method (BEM) for large-scale acoustic analysis is accelerated efficiently and precisely with Graphics Processing Units (GPUs). Based on Burton-Miller boundary integral equation, an implementation scheme that can be handled efficiently in GPU is derived and applied to accelerate conventional BEM. Data caching techniques in GPU are introduced to improve efficiency of the prototype algorithm. A double-single precision algorithm implemented with single-precision floating-point numbers is employed to reduce numerical errors. It shows that the improved algorithm sustained a highest GPU efficiency of 89.8% for large-scale problems, and its accuracy was almost the same as that with double-precision numerals directly while costing only 1/28 in time and half in GPU memory consumption of the latter. The largest problem size up to 3 million unknowns was solved rapidly on a desktop PC (8GB RAM, NVIDIA GeForce 660 Ti) by the method. Its performance was better than the fast BEM algorithms in both time and memory consumption.

A multiscale algorithm with element/mesh momentum transfer of parameters and variable information exchange in coupling transition zone between discrete element method (DEM) and finite element method (FEM) is deduced.Multiscale computation of time and space with coupling of DEM and FEM is established.The algorithm and the model are applied to damage of a pre-tensioned aluminum plate under laser irradiation.Compared with results in FEM model,multiscale model of space and multiscale model of time and space,the multiscale model of time and space by coupling DEM and FEM is shown accurate and highly efficient.Damage of a pre-tensioned aluminum plate under laser irradiation is simulated in multiscale model of time and space from macro-and meso-scale.Simulated results are coincident with experimental resuts.

An interparticle contact algorithm based on Riemann solvers and an interpolation method in which the Taylor series incorporates with a kernel estimation are combined to construct a modified smoothed particle hydrodynamic algorithm.Numerical simulations show that the modified algorithm ensures numerical solution accuracy on the boundary and eliminates tensile instability occurred at contact interfaces in impact problemes.It removes numerical compression instability which appears in corrective smoothed particle method (CSPM) as the domain of influence of a kernel function includes many particles or the gradient of the flow is sharp.

Recovery by equilibrium in patches (REP) technique is adopted for the non-linear transient heat conduction adaptive FEM analysis of casting system, which takes account of thermal conductivity of the interface. In order to test the present program, ANSYS and superconvergent patch recovery (SPR) methods are also employed for analysing the same problem respectively. The results of numerical analysis are compared with the experiment results, which show that REP method is cost effective.

The description of the moving grid-strategy is presented. Based on transfinite interpolation, an O-H type grid around one blade is generated. In each subdomain, the weighting funtion is given to account for the time-variation of its nodes. The multi-block grid modelling the whole rotor is achieved by the construction of grid-blocks around each blade which are connected with coincident nodes on their common boundaries, the flowfield of a rotor is calculated by considering the transport of interface information. The calculated results show that the moving grid possesses feasibility and effectiveness.

A new method is presented for calculating the quasi steady transonic flow over a lifting rotor blade in hover by using Euler equations. The approach is to solve the Euler equations in a rotor fixed frame of reference using a finite volume method. The results are verified by comparison with wind tunnel data. In cases considered, good agreement is found with available experimental data.

A method of burnup calulation is introduced in calculation of reactor physic in this paper. Burnup calculation is completed by interpolation table of macroscopic cross section vs burnup, interpolated method and solving diffusion equation. The calculated result compared with shearon Harri s's result is satisfied. The method has characteristic of use friendly, less calculated time and occuracy demand. Now it is used in the practical calculation of reactor physic. A effective tool is provided for engineering design.