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Recently, to describe various mathematical models of physical processes, fractional differential calculus has been widely used. In this regard, much attention is paid to partial differential equations of fractional order, which are a generalization of partial differential equations of integer order. In this case, various settings are possible.

Loaded differential equations in the literature are called equations containing values of a solution or its derivatives on manifolds of lower dimension than the dimension of the definitional domain of the desired function. Currently, numerical methods for solving loaded partial differential equations of integer and fractional orders are widely used, since analytical solving methods for solving are impossible. A fairly effective method for solving this kind of problem is the finite difference method, or the grid method.

We studied the initial-boundary value problem in the rectangle $\overline{D}=\{(x,\,t)\colon 0\leqslant x\leqslant l,\;0\leqslant t\leqslant T\}$ for the loaded differential heat equation with composition fractional derivative of Riemann – Liouville and Caputo – Gerasimov and with boundary conditions of the first and third kind. We have gotten an a priori assessment in differential and difference interpretations. The obtained inequalities mean the uniqueness of the solution and the continuous dependence of the solution on the input data of the problem. A difference analogue of the composition fractional derivative of Riemann – Liouville and Caputo –Gerasimov order $(2-\beta )$ is obtained and a difference scheme is constructed that approximates the original problem with the order $O\left(\tau +h^{2-\beta } \right)$. The convergence of the approximate solution to the exact one is proven at a rate equal to the order of approximation of the difference scheme.

The basic subset of two-stage Rosenbrock schemes with complex coefficients for numerical solution of autonomous systems of ordinary differential equations (ODE) has been considered. Numerical realization of such schemes requires one LU-decomposition, two computations of right side function and one computation of Jacoby matrix of the system per one step. The full theoretical investigation of accuracy and stability of such schemes have been done. New A-stable methods of the 3-rd order of accuracy with different properties have been constructed. There are high order L-decremented schemes as well as schemes with simple estimation of the main term of truncation error which is necessary for automatic evaluation of time step. Testing of new methods has been performed.

We developed an algorithm for fast simulation of VLSI CMOS (Very Large Scale Integration with Complementary Metal-Oxide-Semiconductors) with an accuracy control. The algorithm provides an ability of parallel numerical experiments in multiprocessor computational environment. There is computation speed up by means of block-matrix and structural (DCCC) decompositions application. A feature of the approach is both in a choice of moments and ways of parameters synchronization and application of multi-rate integration methods. Due to this fact we have ability to estimate and control error of given characteristics.

The stationary flame spread rate has been calculated using the relationship based on the thermodynamic variational principle. It has been shown that proposed numerical algorithm provides the stable convergence under any initial approximation, which could be noticeably far from the searched solution.

The paper provides a solution of a task of calculating the parameters of a Rician distributed signal on the basis of the maximum likelihood principle in limiting cases of large and small values of the signal-tonoise ratio. The analytical formulas are obtained for the solution of the maximum likelihood equations’ system for the required signal and noise parameters for both the one-parameter approximation, when only one parameter is being calculated on the assumption that the second one is known a-priori, and for the two-parameter task, when both parameters are a-priori unknown. The direct calculation of required signal and noise parameters by formulas allows escaping the necessity of time resource consuming numerical solving the nonlinear equations’ s system and thus optimizing the duration of computer processing of signals and images. There are presented the results of computer simulation of a task confirming the theoretical conclusions. The task is meaningful for the purposes of Rician data processing, in particular, magnetic-resonance visualization.

ARC Compute Element is becoming more popular in WLCG and EGI infrastructures, being used not only in the Grid context, but also as an interface to HPC and Cloud resources. It strongly relies on community contributions, which helps keeping up with the changes in the distributed computing landscape. Future ARC plans are closely linked to the needs of the LHC computing, whichever shape it may take. There are also numerous examples of ARC usage for smaller research communities through national computing infrastructure projects in different countries. As such, ARC is a viable solution for building uniform distributed computing infrastructures using a variety of resources.

The paper provides a solution of the two-parameter task of joint signal and noise estimation at data analysis within the conditions of the Rice distribution by the techniques of mathematical statistics: the maximum likelihood method and the variants of the method of moments. The considered variants of the method of moments include the following techniques: the joint signal and noise estimation on the basis of measuring the 2-nd and the 4-th moments (MM24) and on the basis of measuring the 1-st and the 2-nd moments (MM12). For each of the elaborated methods the explicit equations’ systems have been obtained for required parameters of the signal and noise. An important mathematical result of the investigation consists in the fact that the solution of the system of two nonlinear equations with two variables — the sought for signal and noise parameters — has been reduced to the solution of just one equation with one unknown quantity what is important from the view point of both the theoretical investigation of the proposed technique and its practical application, providing the possibility of essential decreasing the calculating resources required for the technique’s realization. The implemented theoretical analysis has resulted in an important practical conclusion: solving the two-parameter task does not lead to the increase of required numerical resources if compared with the one-parameter approximation. The task is meaningful for the purposes of the rician data processing, in particular — the image processing in the systems of magnetic-resonance visualization. The theoretical conclusions have been confirmed by the results of the numerical experiment.

Equations of motion in Newtonian and Hamiltonian forms are used for classical molecular dynamics simulation of particle system time evolution. When Newton equations of motion are used for finding of particle coordinates and velocities in $N$-particle system it takes to solve $3N$ ordinary differential equations of second order at every time step. Traditionally numerical schemes of Verlet method are used for solving Newtonian equations of motion of molecular dynamics. A step of integration is necessary to decrease for Verlet numerical schemes steadiness conservation on sufficiently large time intervals. It leads to a significant increase of the volume of calculations. Numerical schemes of Verlet method with Hamiltonian conservation control (the energy of the system) at every time moment are used in the most software packages of molecular dynamics for numerical integration of equations of motion. It can be used two complement each other approaches to decrease of computational time in molecular dynamics calculations. The first of these approaches is based on enhancement and software optimization of existing software packages of molecular dynamics by using of vectorization, parallelization and special processor construction. The second one is based on the elaboration of efficient methods for numerical integration for equations of motion. A procedure for constructing of explicit, implicit and symmetric symplectic numerical schemes with given approximation accuracy in relation to integration step for solving of molecular dynamic equations of motion in Hamiltonian form is proposed in this work. The approach for construction of proposed in this work procedure is based on the following points: Hamiltonian formulation of equations of motion; usage of Taylor expansion of exact solution; usage of generating functions, for geometrical properties of exact solution conservation, in derivation of numerical schemes. Numerical experiments show that obtained in this work symmetric symplectic third-order accuracy scheme conserves basic properties of the exact solution in the approximate solution. It is more stable for approximation step and conserves Hamiltonian of the system with more accuracy at a large integration interval then second order Verlet numerical schemes.

The paper has methodical character; it is devoted to three classic partial differential equations (Laplace, Diffusion and Wave) solution using simple numerical methods in terms of Cellular Automata. Special attention was payed to the matter conservation law and the offensive effect of excessive hexagonal symmetry.

It has been shown that in contrary to finite-difference approach, in spite of terminological equivalence of CA local transition function to the pattern of computing double layer explicit method, CA approach contains the replacement of matrix technique by iterative ones (for instance, sweep method for three diagonal matrixes). This suggests that discretization of boundary conditions for CA-cells needs more rigid conditions.

The correct local transition function (LTF) of the boundary cells, which is valid at least for the boundaries of the rectangular and circular shapes have been firstly proposed and empirically given for the hexagonal grid and the conservative boundary conditions. The idea of LTF separation into «internal», «boundary» and «postfix» have been proposed. By the example of this problem the value of the Courant-Levy constant was re-evaluated as the CA convergence speed ratio to the solution, which is given at a fixed time, and to the rate of the solution change over time.

One- and two-dimensional hydrodynamic models of turbulent transfer within the atmospheric surface layer under neutral thermal stratification are considered. Both models are based on the solution of system of the timeaveraged equations of Navier – Stokes and continuity using a 1.5-order closure scheme as well as equations for turbulent kinetic energy and the rate of its dissipation. The influence of the upper and lower boundary conditions on vertical profiles of wind speed and turbulence parameters within the atmospheric surface layer was derived using an one-dimensional model usually applied in case of an uniform ground surface. The boundary conditions in the model were prescribed in such way that the vertical wind and turbulence patterns were well agreed with widely used logarithmic vertical profile of wind speed, linear dependence of turbulent exchange coefficient on height above ground surface level and constancy of turbulent kinetic energy within the atmospheric surface layer under neutral atmospheric conditions. On the basis of the classical one-dimensional model it is possible to obtain a number of relationships which link the vertical wind speed gradient, turbulent kinetic energy and the rate of its dissipation. Each of these relationships can be used as a boundary condition in our hydrodynamic model. The boundary conditions for the wind speed and the rate of dissipation of turbulent kinetic energy were selected as parameters to provide the smallest deviations of model calculations from classical distributions of wind and turbulence parameters. The corresponding upper and lower boundary conditions were used to define the initial and boundary value problem in the two-dimensional hydrodynamic model allowing to consider complex topography and horizontal vegetation heterogeneity. The two-dimensional model with selected optimal boundary conditions was used to describe the spatial pattern of turbulent air flow when it interacted with the forest edge. The dynamics of the air flow establishment depending on the distance from the forest edge was analyzed. For all considered initial and boundary value problems the unconditionally stable implicit finite-difference schemes of their numerical solution were developed and implemented.