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The numerical methods developed by the author recently for calculating the molecular system based on the direct solution of the Schrodinger equation by the Monte Carlo method have shown a huge uncertainty in the choice of solutions. On the one hand, it turned out to be possible to build many new solutions; on the other hand, the problem of their connection with reality has become sharply aggravated. In ab initio quantum mechanical calculations, the problem of choosing solutions is not so acute after the transition to the classical format of describing a molecular system in terms of potential energy, the method of molecular dynamics, etc. In this paper, we investigate the problem of choosing solutions in the classical format of describing a molecular system without taking into account quantum mechanical prerequisites. As it turned out, the problem of choosing solutions in the classical format of describing a molecular system is reduced to a specific marking of the configuration space in the form of a set of stationary points and reconstruction of the corresponding potential energy function. In this formulation, the solution of the choice problem is reduced to two possible physical and mathematical problems: to find all its stationary points for a given potential energy function (the direct problem of the choice problem), to reconstruct the potential energy function for a given set of stationary points (the inverse problem of the choice problem). In this paper, using a computational experiment, the direct problem of the choice problem is discussed using the example of a description of a monoatomic cluster. The number and shape of the locally equilibrium (saddle) configurations of the binary potential are numerically estimated. An appropriate measure is introduced to distinguish configurations in space. The format of constructing the entire chain of multiparticle contributions to the potential energy function is proposed: binary, threeparticle, etc., multiparticle potential of maximum partiality. An infinite number of locally equilibrium (saddle) configurations for the maximum multiparticle potential is discussed and illustrated. A method of variation of the number of stationary points by combining multiparticle contributions to the potential energy function is proposed. The results of the work listed above are aimed at reducing the huge arbitrariness of the choice of the form of potential that is currently taking place. Reducing the arbitrariness of choice is expressed in the fact that the available knowledge about the set of a very specific set of stationary points is consistent with the corresponding form of the potential energy function.

We consider strongly-convex-strongly-concave saddle-point problems with general non-bilinear objective and different condition numbers with respect to the primal and dual variables. First, we consider such problems with smooth composite terms, one of which has finite-sum structure. For this setting we propose a variance reduction algorithm with complexity estimates superior to the existing bounds in the literature. Second, we consider finite-sum saddle-point problems with composite terms and propose several algorithms depending on the properties of the composite terms. When the composite terms are smooth we obtain better complexity bounds than the ones in the literature, including the bounds of a recently proposed nearly-optimal algorithms which do not consider the composite structure of the problem. If the composite terms are prox-friendly, we propose a variance reduction algorithm that, on the one hand, is accelerated compared to existing variance reduction algorithms and, on the other hand, provides in the composite setting similar complexity bounds to the nearly-optimal algorithm which is designed for noncomposite setting. Besides, our algorithms allow one to separate the complexity bounds, i. e. estimate, for each part of the objective separately, the number of oracle calls that is sufficient to achieve a given accuracy. This is important since different parts can have different arithmetic complexity of the oracle, and it is desired to call expensive oracles less often than cheap oracles. The key thing to all these results is our general framework for saddle-point problems, which may be of independent interest. This framework, in turn is based on our proposed Accelerated Meta-Algorithm for composite optimization with probabilistic inexact oracles and probabilistic inexactness in the proximal mapping, which may be of independent interest as well.

The paper is devoted to one approach to constructing subgradient methods for strongly convex programming problems with several functional constraints. More precisely, the strongly convex minimization problem with several strongly convex (inequality-type) constraints is considered, and first-order optimization methods for this class of problems are proposed. The special feature of the proposed methods is the possibility of using the strong convexity parameters of the violated functional constraints at nonproductive iterations, in theoretical estimates of the quality of the produced solution by the methods. The main task, to solve the considered problem, is to propose a subgradient method with adaptive rules for selecting steps and stopping rule of the method. The key idea of the proposed methods in this paper is to combine two approaches: a scheme with switching on productive and nonproductive steps and recently proposed modifications of mirror descent for convex programming problems, allowing to ignore some of the functional constraints on nonproductive steps of the algorithms. In the paper, it was described a subgradient method with switching by productive and nonproductive steps for strongly convex programming problems in the case where the objective function and functional constraints satisfy the Lipschitz condition. An analog of the proposed subgradient method, a mirror descent scheme for problems with relatively Lipschitz and relatively strongly convex objective functions and constraints is also considered. For the proposed methods, it obtained theoretical estimates of the quality of the solution, they indicate the optimality of these methods from the point of view of lower oracle estimates. In addition, since in many problems, the operation of finding the exact subgradient vector is quite expensive, then for the class of problems under consideration, analogs of the mentioned above methods with the replacement of the usual subgradient of the objective function or functional constraints by the $\delta$-subgradient were investigated. The noted approach can save computational costs of the method by refusing to require the availability of the exact value of the subgradient at the current point. It is shown that the quality estimates of the solution change by $O(\delta)$. The results of numerical experiments illustrating the advantages of the proposed methods in comparison with some previously known ones are also presented.

The problem of developing efficient numerical methods for non-convex (including non-smooth) problems is relevant due to their widespread use of such problems in applications. This paper is devoted to subgradient methods for minimizing Lipschitz $\mu$-weakly convex functions, which are not necessarily smooth. It is well known that subgradient methods have low convergence rates in high-dimensional spaces even for convex functions. However, if we consider a subclass of functions that satisfies sharp minimum condition and also use the Polyak step, we can guarantee a linear convergence rate of the subgradient method. In some cases, the values of the function or it’s subgradient may be available to the numerical method with some error. The accuracy of the solution provided by the numerical method depends on the magnitude of this error. In this paper, we investigate the behavior of the subgradient method with a Polyak step when inaccurate information about the objective function value or subgradient is used in iterations. We prove that with a specific choice of starting point, the subgradient method with some analogue of the Polyak step-size converges at a geometric progression rate on a class of $\mu$-weakly convex functions with a sharp minimum, provided that there is additive inaccuracy in the subgradient values. In the case when both the value of the function and the value of its subgradient at the current point are known with error, convergence to some neighborhood of the set of exact solutions is shown and the quality estimates of the output solution by the subgradient method with the corresponding analogue of the Polyak step are obtained. The article also proposes a subgradient method with a clipped step, and an assessment of the quality of the solution obtained by this method for the class of $\mu$-weakly convex functions with a sharp minimum is presented. Numerical experiments were conducted for the problem of low-rank matrix recovery. They showed that the efficiency of the studied algorithms may not depend on the accuracy of localization of the initial approximation within the required region, and the inaccuracy in the values of the function and subgradient may affect the number of iterations required to achieve an acceptable quality of the solution, but has almost no effect on the quality of the solution itself.

Studies of the crisis socio-demographic situation in the Russian Far East require not only the use of traditional statistical methods, but also a conceptual analysis of possible development scenarios based on the synergy principles. The article is devoted to the analysis and modeling of the number of employed, unemployed and economically inactive population using nonlinear autonomous differential equations. We studied a basic mathematical model that takes into account the principle of pair interactions, which is a special case of the model for the struggle between conditional information of D. S. Chernavsky. The point estimates for the parameters are found using least squares method adapted for this model. The average approximation error was no more than 5.17%. The calculated parameter values correspond to the unstable focus and the oscillations with increasing amplitude of population number in the asymptotic case, which indicates a gradual increase in disparities between the employed, unemployed and economically inactive population and a collapse of their dynamics. We found that in the parametric space, not far from the inertial scenario, there are domains of blow-up and chaotic regimes complicating the ability to effectively manage. The numerical study showed that a change in only one model parameter (e.g. migration) without complex structural socio-economic changes can only delay the collapse of the dynamics in the long term or leads to the emergence of unpredictable chaotic regimes. We found an additional set of the model parameters corresponding to sustainable dynamics (stable focus) which approximates well the time series of the considered population groups. In the mathematical model, the bifurcation parameters are the outflow rate of the able-bodied population, the fertility (“rejuvenation of the population”), as well as the migration inflow rate of the unemployed. We found that the transition to stable regimes is possible with the simultaneous impact on several parameters which requires a comprehensive set of measures to consolidate the population in the Russian Far East and increase the level of income in terms of compensation for infrastructure sparseness. Further economic and sociological research is required to develop specific state policy measures.