Evolutionary Synthesis of HVAC System Configurations: Algorithm Development.

This paper describes the development of an optimization procedure for the synthesis of novel heating, ventilating, and air-conditioning (HVAC) system configurations. Novel HVAC system designs can be synthesized using model-based optimization methods. The optimization problem can be considered as having three sub-optimization problems; the choice of a component set; the design of the topological connections between the components; and the design of a system operating strategy. In an attempt to limit the computational effort required to obtain a design solution, the approach adopted in this research is to solve all three sub-problems simultaneously. Further, the computational effort has been limited by implementing simplified component models and including the system performance evaluation as part of the optimization problem (there being no need in this respect to simulation the system performance). The optimization problem has been solved using a Genetic Algorithm (GA), with data structures and search operators that are specifically developed for the solution of HVAC system optimization problems (in some instances, certain of the novel operators may also be used in other topological optimization problems. The performance of the algorithm, and various search operators has been examined for a two-zone optimization problem (the objective of the optimization being to find a system design that minimizes the system energy use). In particular, the performance of the algorithm in finding feasible system designs has been examined. It was concluded that the search was unreliable when the component set was optimized, but if the component set was fixed as a boundary condition on the search, then the algorithm had an 81% probability of finding a feasible system design. The optimality of the solutions is not examined in this paper, but is described in an associated publication. It was concluded that, given a candidate set of system components, the algorithm described here provides an effective tool for exploring the novel design of HVAC systems. (c) HVAC & R journa

Certified Roundoff Error Bounds using Bernstein Expansions and Sparse Krivine-Stengle Representations

Floating point error is an inevitable drawback of embedded systems implementation. Computing rigorous upper bounds of roundoff errors is absolutely necessary to the validation of critical software. This problem is even more challenging when addressing non-linear programs. In this paper, we propose and compare two new methods based on Bernstein expansions and sparse Krivine-Stengle representations, adapted from the field of the global optimization to compute upper bounds of roundoff errors for programs implementing polynomial functions. We release two related software package FPBern and FPKiSten, and compare them with state of the art tools. We show that these two methods achieve competitive performance, while computing accurate upper bounds by comparison with other tools.Comment: 20 pages, 2 table

Towards Machine Wald

The past century has seen a steady increase in the need of estimating and predicting complex systems and making (possibly critical) decisions with limited information. Although computers have made possible the numerical evaluation of sophisticated statistical models, these models are still designed \emph{by humans} because there is currently no known recipe or algorithm for dividing the design of a statistical model into a sequence of arithmetic operations. Indeed enabling computers to \emph{think} as \emph{humans} have the ability to do when faced with uncertainty is challenging in several major ways: (1) Finding optimal statistical models remains to be formulated as a well posed problem when information on the system of interest is incomplete and comes in the form of a complex combination of sample data, partial knowledge of constitutive relations and a limited description of the distribution of input random variables. (2) The space of admissible scenarios along with the space of relevant information, assumptions, and/or beliefs, tend to be infinite dimensional, whereas calculus on a computer is necessarily discrete and finite. With this purpose, this paper explores the foundations of a rigorous framework for the scientific computation of optimal statistical estimators/models and reviews their connections with Decision Theory, Machine Learning, Bayesian Inference, Stochastic Optimization, Robust Optimization, Optimal Uncertainty Quantification and Information Based Complexity.Comment: 37 page

Affine arithmetic-based methodology for energy hub operation-scheduling in the presence of data uncertainty

In this study, the role of self-validated computing for solving the energy hub-scheduling problem in the presence of multiple and heterogeneous sources of data uncertainties is explored and a new solution paradigm based on affine arithmetic is conceptualised. The benefits deriving from the application of this methodology are analysed in details, and several numerical results are presented and discussed

Certificates of infeasibility via nonsmooth optimization

An important aspect in the solution process of constraint satisfaction problems is to identify exclusion boxes which are boxes that do not contain feasible points. This paper presents a certificate of infeasibility for finding such boxes by solving a linearly constrained nonsmooth optimization problem. Furthermore, the constructed certificate can be used to enlarge an exclusion box by solving a nonlinearly constrained nonsmooth optimization problem.Comment: arXiv admin note: substantial text overlap with arXiv:1506.0802

Rigorous numerical approaches in electronic structure theory

Electronic structure theory concerns the description of molecular properties according to the postulates of quantum mechanics. For practical purposes, this is realized entirely through numerical computation, the scope of which is constrained by computational costs that increases rapidly with the size of the system. The significant progress made in this field over the past decades have been facilitated in part by the willingness of chemists to forego some mathematical rigour in exchange for greater efficiency. While such compromises allow large systems to be computed feasibly, there are lingering concerns over the impact that these compromises have on the quality of the results that are produced. This research is motivated by two key issues that contribute to this loss of quality, namely i) the numerical errors accumulated due to the use of finite precision arithmetic and the application of numerical approximations, and ii) the reliance on iterative methods that are not guaranteed to converge to the correct solution. Taking the above issues in consideration, the aim of this thesis is to explore ways to perform electronic structure calculations with greater mathematical rigour, through the application of rigorous numerical methods. Of which, we focus in particular on methods based on interval analysis and deterministic global optimization. The Hartree-Fock electronic structure method will be used as the subject of this study due to its ubiquity within this domain. We outline an approach for placing rigorous bounds on numerical error in Hartree-Fock computations. This is achieved through the application of interval analysis techniques, which are able to rigorously bound and propagate quantities affected by numerical errors. Using this approach, we implement a program called Interval Hartree-Fock. Given a closed-shell system and the current electronic state, this program is able to compute rigorous error bounds on quantities including i) the total energy, ii) molecular orbital energies, iii) molecular orbital coefficients, and iv) derived electronic properties. Interval Hartree-Fock is adapted as an error analysis tool for studying the impact of numerical error in Hartree-Fock computations. It is used to investigate the effect of input related factors such as system size and basis set types on the numerical accuracy of the Hartree-Fock total energy. Consideration is also given to the impact of various algorithm design decisions. Examples include the application of different integral screening thresholds, the variation between single and double precision arithmetic in two-electron integral evaluation, and the adjustment of interpolation table granularity. These factors are relevant to both the usage of conventional Hartree-Fock code, and the development of Hartree-Fock code optimized for novel computing devices such as graphics processing units. We then present an approach for solving the Hartree-Fock equations to within a guaranteed margin of error. This is achieved by treating the Hartree-Fock equations as a non-convex global optimization problem, which is then solved using deterministic global optimization. The main contribution of this work is the development of algorithms for handling quantum chemistry specific expressions such as the one and two-electron integrals within the deterministic global optimization framework. This approach was implemented as an extension to an existing open source solver. Proof of concept calculations are performed for a variety of problems within Hartree-Fock theory, including those in i) point energy calculation, ii) geometry optimization, iii) basis set optimization, and iv) excited state calculation. Performance analyses of these calculations are also presented and discussed

Continuous minimax optimization using modal intervals

AbstractMany real life problems can be stated as a continuous minimax optimization problem. Well-known applications to engineering, finance, optics and other fields demonstrate the importance of having reliable methods to tackle continuous minimax problems. In this paper a new approach to the solution of continuous minimax problems over reals is introduced, using tools based on modal intervals. Continuous minimax problems, and global optimization as a particular case, are stated as the computation of semantic extensions of continuous functions, one of the key concepts of modal intervals. Modal intervals techniques allow to compute, in a guaranteed way, such semantic extensions by means of an efficient algorithm. Several examples illustrate the behavior of the algorithms in unconstrained and constrained minimax problems

Nonlinear Integer Programming

Research efforts of the past fifty years have led to a development of linear integer programming as a mature discipline of mathematical optimization. Such a level of maturity has not been reached when one considers nonlinear systems subject to integrality requirements for the variables. This chapter is dedicated to this topic. The primary goal is a study of a simple version of general nonlinear integer problems, where all constraints are still linear. Our focus is on the computational complexity of the problem, which varies significantly with the type of nonlinear objective function in combination with the underlying combinatorial structure. Numerous boundary cases of complexity emerge, which sometimes surprisingly lead even to polynomial time algorithms. We also cover recent successful approaches for more general classes of problems. Though no positive theoretical efficiency results are available, nor are they likely to ever be available, these seem to be the currently most successful and interesting approaches for solving practical problems. It is our belief that the study of algorithms motivated by theoretical considerations and those motivated by our desire to solve practical instances should and do inform one another. So it is with this viewpoint that we present the subject, and it is in this direction that we hope to spark further research.Comment: 57 pages. To appear in: M. J\"unger, T. Liebling, D. Naddef, G. Nemhauser, W. Pulleyblank, G. Reinelt, G. Rinaldi, and L. Wolsey (eds.), 50 Years of Integer Programming 1958--2008: The Early Years and State-of-the-Art Surveys, Springer-Verlag, 2009, ISBN 354068274