Numerical Optimization presents a comprehensive and up-to-date description of the most effective methods in continuous optimization. It responds to the growing interest in optimization in engineering, science, and business by focusing on the methods that are best suited to practical problems. For this new edition the book has been thoroughly updated throughout. There are new chapters on nonlinear interior methods and derivative-free methods for optimization, both of which are used widely in practice and the focus of much current research. Because of the emphasis on practical methods, as well as the extensive illustrations and exercises, the book is accessible to a wide audience. It can be used as a graduate text in engineering, operations research, mathematics, computer science, and business. It also serves as a handbook for researchers and practitioners in the field. The authors have strived to produce a text that is pleasant to read, informative, and rigorous - one that reveals both the beautiful nature of the discipline and its practical side.

Numerical Optimization

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

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Convex Analysisの二,三の進展について

The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible, high quality rendering, and a powerful plugin architecture. Typical uses include building molecular structures, formatting input files, and analyzing output of a wide variety of computational chemistry packages. By using the CML file format as its native document type, Avogadro seeks to enhance the semantic accessibility of chemical data types. The work presented here details the Avogadro library, which is a framework providing a code library and application programming interface (API) with three-dimensional visualization capabilities; and has direct applications to research and education in the fields of chemistry, physics, materials science, and biology. The Avogadro application provides a rich graphical interface using dynamically loaded plugins through the library itself. The application and library can each be extended by implementing a plugin module in C++ or Python to explore different visualization techniques, build/manipulate molecular structures, and interact with other programs. We describe some example extensions, one which uses a genetic algorithm to find stable crystal structures, and one which interfaces with the PackMol program to create packed, solvated structures for molecular dynamics simulations. The 1.0 release series of Avogadro is the main focus of the results discussed here. Avogadro offers a semantic chemical builder and platform for visualization and analysis. For users, it offers an easy-to-use builder, integrated support for downloading from common databases such as PubChem and the Protein Data Bank, extracting chemical data from a wide variety of formats, including computational chemistry output, and native, semantic support for the CML file format. For developers, it can be easily extended via a powerful plugin mechanism to support new features in organic chemistry, inorganic complexes, drug design, materials, biomolecules, and simulations. Avogadro is freely available under an open-source license from http://avogadro.openmolecules.net
 .

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Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simulations are not disrupted by large van der Waals repulsive interactions, atoms from different molecules must keep safe pairwise distances. Obtaining such a molecular arrangement can be considered a packing problem: Each type molecule must satisfy spatial constraints related to the geometry of the system, and the distance between atoms of different molecules must be greater than some specified tolerance. We have developed a code able to pack millions of atoms, grouped in arbitrarily complex molecules, inside a variety of three-dimensional regions. The regions may be intersections of spheres, ellipses, cylinders, planes, or boxes. The user must provide only the structure of one molecule of each type and the geometrical constraints that each type of molecule must satisfy. Building complex mixtures, interfaces, solvating biomolecules in water, other solvents, or mixtures of solvents, is straightforward. In addition, different atoms belonging to the same molecule may also be restricted to different spatial regions, in such a way that more ordered molecular arrangements can be built, as micelles, lipid double-layers, etc. The packing time for state-of-the-art molecular dynamics systems varies from a few seconds to a few minutes in a personal computer. The input files are simple and currently compatible with PDB, Tinker, Molden, or Moldy coordinate files. The package is distributed as free software and can be downloaded from http://www.ime.unicamp.br/~martinez/packmol/.

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PACKMOL: a package for building initial configurations for molecular dynamics simulations.

In a recent paper (Birgin et al. in Math Program 163(1):359–368, 2017), it was shown that, for the smooth unconstrained optimization problem, worst-case evaluation complexity $$O(\epsilon ^{-(p+1)/p})$$ may be obtained by means of algorithms that employ sequential approximate minimizations of p-th order Taylor models plus $$(p+1)$$-th order regularization terms. The aforementioned result, which assumes Lipschitz continuity of the p-th partial derivatives, generalizes the case $$p=2$$, known since 2006, which has already motivated efficient implementations. The present paper addresses the issue of defining a reliable algorithm for the case $$p=3$$. With that purpose, we propose a specific algorithm and we show numerical experiments.

On the use of third-order models with fourth-order regularization for unconstrained optimization

The minimization of functions that include discontinuous costs is considered. Sufficient conditions are introduced under which a smoothing scheme converges to the solution of the original problem. Some examples are presented and the numerical behavior of the proposed approach is commented upon.

Minimization of Discontinuous Cost Functions by Smoothing

In Low Order-Value Optimization (LOVO) problems the sum of the r smallest values of a finite sequence of q functions is involved as the objective to be minimized or as a constraint The latter case is considered in the present paper Portfolio optimization problems with a constraint on the admissible Value at Risk (VaR) can be modeled in terms of a LOVO problem with constraints given by Low order-value functions Different algorithms for practical solution of this problem will be presented Using these techniques, portfolio optimization problems with transaction costs will be solved

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Low order-value approach for solving VaR-constrained optimization problems

Quasi-inexact-Newton methods with global convergence for solving constrained nonlinear systems

In a recent paper, Birgin, Floudas and Martinez introduced an augmented Lagrangian method for global optimization. In their approach, augmented Lagrangian subproblems are solved using the $$\alpha $$ BB method and convergence to global minimizers was obtained assuming feasibility of the original problem. In the present research, the algorithm mentioned above will be improved in several crucial aspects. On the one hand, feasibility of the problem will not be required. Possible infeasibility will be detected in finite time by the new algorithms and optimal infeasibility results will be proved. On the other hand, finite termination results that guarantee optimality and/or feasibility up to any required precision will be provided. An adaptive modification in which subproblem tolerances depend on current feasibility and complementarity will also be given. The adaptive algorithm allows the augmented Lagrangian subproblems to be solved without requiring unnecessary potentially high precisions in the intermediate steps of the method, which improves the overall efficiency. Experiments showing how the new algorithms and results are related to practical computations will be given.

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José Mario Martínez

Papers

On the use of third-order models with fourth-order regularization for unconstrained optimization

Minimization of Discontinuous Cost Functions by Smoothing

Low order-value approach for solving VaR-constrained optimization problems

Quasi-inexact-Newton methods with global convergence for solving constrained nonlinear systems

Augmented Lagrangians with possible infeasibility and finite termination for global nonlinear programming