All issues

In this paper, we introduce a new version of Gauss–Newton method for solving a system of nonlinear equations based on ideas of the residual upper bound for a system of nonlinear equations and a quadratic regularization term. The introduced Gauss–Newton method in practice virtually forms the whole parameterized family of the methods solving systems of nonlinear equations and regression problems. The developed family of Gauss–Newton methods completely consists of iterative methods with generalization for cases of non-euclidean normed spaces, including special forms of Levenberg–Marquardt algorithms. The developed methods use the local model based on a parameterized proximal mapping allowing us to use an inexact oracle of «black–box» form with restrictions for the computational precision and computational complexity. We perform an efficiency analysis including global and local convergence for the developed family of methods with an arbitrary oracle in terms of iteration complexity, precision and complexity of both local model and oracle, problem dimensionality. We present global sublinear convergence rates for methods of the proposed family for solving a system of nonlinear equations, consisting of Lipschitz smooth functions. We prove local superlinear convergence under extra natural non-degeneracy assumptions for system of nonlinear functions. We prove both local and global linear convergence for a system of nonlinear equations under Polyak–Lojasiewicz condition for proposed Gauss– Newton methods. Besides theoretical justifications of methods we also consider practical implementation issues. In particular, for conducted experiments we present effective computational schemes for the exact oracle regarding to the dimensionality of a problem. The proposed family of methods unites several existing and frequent in practice Gauss–Newton method modifications, allowing us to construct a flexible and convenient method implementable using standard convex optimization and computational linear algebra techniques.

The gradual incorporation of automated vehicles into the global transport networks leads to the need to develop tools to assess the impact of this process on various aspects of traffic. This implies a more organized movement of automated vehicles which can form uniformly moving platoons. The influence of the formation and movement of these platoons on the dynamics of traffic flow is of great interest. The currently most developed traffic flow models are based on the cellular automaton approach. They are mainly developed in the direction of increasing accuracy. This inevitably leads to the complication of models, which in their modern form have significantly moved away from the original philosophy of cellular automata, which implies simplicity and schematicity of models at the level of evolution rules, leading, however, to a complex organized behavior of the system. In the present paper, a simulation model of connected automated vehicles platoon dynamics in a heterogeneous transport system is proposed, consisting of two types of agents (vehicles): human-driven and automated. The description of the temporal evolution of the system is based on modified rules 184 and 240 for elementary cellular automata. Human-driven vehicles move according to rule 184 with the addition of accidental braking, the probability of which depends on the distance to the vehicle in front. For automated vehicles, a combination of rules is used depending on the type of nearest neighbors, regardless of the distance to them, which brings non-local interaction to the model. At the same time, it is considered that a group of sequentially moving connected automated vehicles can form an organized platoon. The influence of the ratio of types of vehicles in the system on the characteristics of the traffic flow during free movement on a circular one-lane and two-lane roads, as well as in the presence of a traffic light, is studied. The simulation results show that the effect of platoon formation is significant for a freeway traffic flow; the presence of a traffic light reduces the positive effect by about half. The movement of platoons of connected automated vehicles on two-lane roads with the possibility of lane changing was also studied. It is shown that considering the types of neighboring vehicles (automated or human-driven) when changing lanes for automated vehicles has a positive effect on the characteristics of the traffic flow.

A model of combustion of premixed mixture of gases with one global chemical reaction is considered, the model includes equations of the second order for temperature of mixture and concentrations of fuel and oxidizer, and the right-hand sides of these equations contain the reaction rate function. This function depends on five unknown parameters of the global reaction and serves as approximation to multistep reaction mechanism. The model is reduced, after replacement of variables, to one equation of the second order for temperature of mixture that transforms to a first-order equation for temperature derivative depending on temperature that contains a parameter of flame propagation velocity. Thus, for computing the parameter of burning velocity, one has to solve Dirichlet problem for first-order equation, and after that a model dependence of burning velocity on mixture equivalence ratio at specified reaction rate parameters will be obtained. Given the experimental data of dependence of burning velocity on mixture equivalence ratio, the problem of optimal selection of reaction rate parameters is stated, based on minimization of the mean square deviation of model values of burning velocity on experimental ones. The aim of our study is analysis of uniqueness of this problem solution. To this end, we apply computational experiment during which the problem of global search of optima is solved using multistart of gradient descent. The computational experiment clarifies that the inverse problem in this statement is underdetermined, and every time, when running gradient descent from a selected starting point, it converges to a new limit point. The structure of the set of limit points in the five-dimensional space is analyzed, and it is shown that this set can be described with three linear equations. Therefore, it might be incorrect to tabulate all five parameters of reaction rate based on just one match criterion between model and experimental data of flame propagation velocity. The conclusion of our study is that in order to tabulate reaction rate parameters correctly, it is necessary to specify the values of two of them, based on additional optimality criteria.

The work is devoted to the problem of creating a model with stationary parameters using historical data under conditions of unknown disturbances. The case is considered when a representative sample of object states can be formed using historical data accumulated only over a significant period of time. It is assumed that unknown disturbances can act in a wide frequency range and may have low-frequency and trend components. In such a situation, including data from different time periods in the sample can lead to inconsistencies and greatly reduce the accuracy of the model. The paper provides an overview of approaches and methods for data harmonization. In this case, the main attention is paid to data sampling. An assessment is made of the applicability of various data sampling options as a tool for reducing the level of uncertainty. We propose a method for identifying a self-leveling object model using data accumulated over a significant period of time under conditions of unknown disturbances with a wide frequency range. The method is focused on creating a model with stationary parameters that does not require periodic reconfiguration to new conditions. The method is based on the combined use of sampling and presentation of data from individual periods of time in the form of increments relative to the initial point in time for the period. This makes it possible to reduce the number of parameters that characterize unknown disturbances with a minimum of assumptions that limit the application of the method. As a result, the dimensionality of the search problem is reduced and the computational costs associated with setting up the model are minimized. It is possible to configure both linear and, in some cases, nonlinear models. The method was used to develop a model of closed cooling of steel on a unit for continuous hot-dip galvanizing of steel strip. The model can be used for predictive control of thermal processes and for selecting strip speed. It is shown that the method makes it possible to develop a model of thermal processes from a closed cooling section under conditions of unknown disturbances, including low-frequency components.

Main theoretical considerations of dynamical changes of forest vegetation are discussed. It is shown that vegetation dynamics (succession) and soil dynamics are linked, and common dynamics is a result of biological turnover of nutrition elements. Main modelling approaches are examined and unsolved problems are formulated. An example of computer experiment on comparison of forest growth at stationary and global warming scenario is considered.

The article deals with the local and double local estimation of the Monte Carlo method for solving the equation of global illumination. The local estimation allows calculating the illumination at any point at the approximation of diffuse reflection, whereas the double local estimation allows calculating directly the luminance at a given point in a given direction. The article presents the mathematical basis of local estimations and the basic stages of the software implementation. The representation of three-dimensional objects in the basis of spherical functions and the possibility of using them in the local estimations are also considered.

In the article is carried out the analysis of historical process with the use of methods of synergetics (science about the nonlinear developing systems in nature and the society), developed in the works of D. S. Chernavskii in connection with to economic and social systems. It is shown that social self-organizing depending on conditions leads to the formation of both the societies with the strong internal competition (Y-structures) and cooperative type societies (X-structures). Y-structures are characteristic for the countries of the West, X-structure are characteristic for the countries of the East. It is shown that in XIX and in XX centuries occurred accelerated shaping and strengthening of Y-structures. However, at present world system entered into the period of serious structural changes in the economic, political, ideological spheres: the domination of Y-structures concludes. Are examined the possible ways of further development of the world system, connected with change in the regimes of self-organizing and limitation of internal competition. This passage will be prolonged and complex. Under these conditions it will objectively grow the value of the civilizational experience of Russia, on basis of which was formed combined type social system. It is shown that ultimately inevitable the passage from the present do-mination of Y-structures to the absolutely new global system, whose stability will be based on the new ideology, the new spirituality (i.e., new “conditional information” according D. S. Chernavskii), which makes a turn from the principles of competition to the principles of collaboration.

First-order optimization methods are workhorses in a wide range of modern applications in economics, physics, biology, machine learning, control, and other fields. Among other first-order methods accelerated and momentum ones obtain special attention because of their practical efficiency. The heavy-ball method (HB) is one of the first momentum methods. The method was proposed in 1964 and the first analysis was conducted for quadratic strongly convex functions. Since then a number of variations of HB have been proposed and analyzed. In particular, HB is known for its simplicity in implementation and its performance on nonconvex problems. However, as other momentum methods, it has nonmonotone behavior, and for optimal parameters, the method suffers from the so-called peak effect. To address this issue, in this paper, we consider an averaged version of the heavy-ball method (AHB). We show that for quadratic problems AHB has a smaller maximal deviation from the solution than HB. Moreover, for general convex and strongly convex functions, we prove non-accelerated rates of global convergence of AHB, its weighted version WAHB, and for AHB with restarts R-AHB. To the best of our knowledge, such guarantees for HB with averaging were not explicitly proven for strongly convex problems in the existing works. Finally, we conduct several numerical experiments on minimizing quadratic and nonquadratic functions to demonstrate the advantages of using averaging for HB. Moreover, we also tested one more modification of AHB called the tail-averaged heavy-ball method (TAHB). In the experiments, we observed that HB with a properly adjusted averaging scheme converges faster than HB without averaging and has smaller oscillations.

A mathematical model for the evolution of microbial populations during prolonged cultivation in a chemostat has been constructed. This model generalizes the sequence of the well-known mathematical models of the evolution, in which such factors of the genetic variability were taken into account as chromosomal mutations, mutations in plasmid genes, the horizontal gene transfer, the plasmid loss due to cellular division and others. Liapunov’s function for the generic model of evolution is constructed. The existence proof of bounded, positive invariant and globally attracting set in the state space of the generic mathematical model for the evolution is presented because of the application of La-Salle’s theorem. The analytic description of this set is given. Numerical methods for estimate of the number of limit sets, its location and following investigation in the mathematical models for evolution are discussed.

Ligand protected metal nanoclusters (NCs) have gained much attention due to their unique physicochemical properties and potential applications in material science. Noble metal NCs protected with thiolate ligands have been of interest because of their long-term stability. The detailed structures of most of the ligandstabilized metal NCs remain unknown due to the absence of crystal structure data for them. Theoretical calculations using quantum chemistry techniques appear as one of the most promising tools for determining the structure and electronic properties of NCs. That is why finding a cost-effective strategy for calculations is such an important and challenging task. In this work, we compare the performance of different theoretical methods of geometry optimization and absorption spectra calculation for silver-thiolate complexes. We show that second order Moller–Plesset perturbation theory reproduces nicely the geometries obtained at a higher level of theory, in particular, with RI-CC2 method. We compare the absorption spectra of silver-thiolate complexes simulated with different methods: EOM-CCSD, RI-CC2, ADC(2) and TDDFT. We show that the absorption spectra calculated with the ADC(2) method are consistent with the spectra obtained with the EOM-CCSD and RI-CC2 methods. CAM-B3LYP functional fails to reproduce the absorption spectra of the silver-thiolate complexes. However, M062X global hybrid meta-GGA functional seems to be a nice compromise regarding its low computational costs. In our previous study, we have already demonstrated that M062X functional shows good accuracy as compared to ADC(2) ab initio method predicting the excitation spectra of silver nanocluster complexes with nucleobases.