Optimality-based bound contraction with multiparametric disaggregation for the global optimization of mixed-integer bilinear problems

We address nonconvex mixed-integer bilinear problems where the main challenge is the computation of a tight upper bound for the objective function to be maximized. This can be obtained by using the recently developed concept of multiparametric disaggregation following the solution of a mixed-integer linear relaxation of the bilinear problem. Besides showing that it can provide tighter bounds than a commercial global optimization solver within a given computational time, we propose to also take advantage of the relaxed formulation for contracting the variables domain and further reduce the optimality gap. Through the solution of a real-life case study from a hydroelectric power system, we show that this can be an efficient approach depending on the problem size. The relaxed formulation from multiparametric formulation is provided for a generic numeric representation system featuring a base between 2 (binary) and 10 (decimal)

Global optimisation of large-scale quadratic programs: application to short-term planning of industrial refinery-petrochemical complexes

This thesis is driven by an industrial problem arising in the short-term planning of an integrated refinery-petrochemical complex (IRPC) in Colombia. The IRPC of interest is composed of 60 industrial plants and a tank farm for crude mixing and fuel blending consisting of 30 additional units. It considers both domestic and imported crude oil supply, as well as refined product imports such as low sulphur diesel and alkylate. This gives rise to a large-scale mixed-integer quadratically constrained quadratic program (MIQCQP) comprising about 7,000 equality constraints with over 35,000 bilinear terms and 280 binary variables describing operating modes for the process units. Four realistic planning scenarios are recreated to study the performance of the algorithms developed through the thesis and compare them to commercial solvers. Local solvers such as SBB and DICOPT cannot reliably solve such large-scale MIQCQPs. Usually, it is challenging to even reach a feasible solution with these solvers, and a heuristic procedure is required to initialize the search. On the other hand, global solvers such as ANTIGONE and BARON determine a feasible solution for all the scenarios analysed, but they are unable to close the relaxation gap to less than 40% on average after 10h of CPU runtime. Overall, this industrial-size problem is thus intractable to global optimality in a monolithic way. The first main contribution of the thesis is a deterministic global optimisation algorithm based on cluster decomposition (CL) that divides the network into groups of process units according to their functionality. The algorithm runs through the sequences of clusters and proceeds by alternating between: (i) the (global) solution of a mixed-integer linear program (MILP), obtained by relaxing the bilinear terms based on their piecewise McCormick envelopes and a dynamic partition of their variable ranges, in order to determine an upper bound on the maximal profit; and (ii) the local solution of a quadratically-constrained quadratic program (QCQP), after fixing the binary variables and initializing the continuous variables to the relaxed MILP solution point, in order to determine a feasible solution (lower bound on the maximal profit). Applied to the base case scenario, the CL approach reaches a best solution of 2.964 MMUSD/day and a relaxation gap of 7.5%, a remarkable result for such challenging MIQCQP problem. The CL approach also vastly outperforms both ANTIGONE (2.634 MMUSD/day, 32% optimality gap) and BARON (2.687 MMUSD/day, 40% optimality gap). The second main contribution is a spatial Lagrangean decomposition, which entails decomposing the IRPC short-term planning problem into a collection of smaller subproblems that can be solved independently to determine an upper bound on the maximal profit. One advantage of this strategy is that each sub-problem can be solved to global optimality, potentially providing good initial points for the monolithic problem itself. It furthermore creates a virtual market for trading crude blends and intermediate refined–petrochemical streams and seeks an optimal trade-off in such a market, with the Lagrange multipliers acting as transfer prices. A decomposition over two to four is considered, which matches the crude management, refinery, petrochemical operations, and fuel blending sections of the IRPC. An optimality gap below 4% is achieved in all four scenarios considered, which is a significant improvement over the cluster decomposition algorithm.Open Acces

Synthesis of Heat-Integrated Water Allocation Networks: A Meta-Analysis of Solution Strategies and Network Features

Industries consume large quantities of energy and water in their processes which are often considered to be peripheral to the process operation. Energy is used to heat or cool water for process use; additionally, water is frequently used in production support or utility networks as steam or cooling water. This enunciates the interconnectedness of water and energy and illustrates the necessity of their simultaneous treatment to improve energy and resource efficiency in industrial processes. Since the seminal work of Savulescu and Smith in 1998 introducing a graphical approach, many authors have contributed to this field by proposing graphically- or optimization-based methodologies. The latter encourages development of mathematical superstructures encompassing all possible interconnections. While a large body of research has focused on improving the superstructure development, solution strategies to tackle such optimization problems have also received significant attention. The goal of the current article is to study the proposed methodologies with special focus on mathematical approaches, their key features and solution strategies. Following the convention of Jeżowski, solution strategies are categorized into: decomposition, sequential, simultaneous, meta-heuristics and a more novel strategy of relaxation/transformation. A detailed, feature-based review of all the main contributions has also been provided in two tables. Several gaps have been highlighted as future research direction

GALINI: an extensible solver for mixed-integer quadratically-constrained problems

Many industrial relevant optimization problems can be formulated as Mixed-Integer Quadratically Constrained Problems. This class of problems are difficult to solve because of 1) the non-convex bilinear terms 2) integer variables. This thesis develops the Python library \suspect{} for detecting special structure (monotonicity and convexity) of Pyomo models. This library can be extended to provide specialized detection for complex expressions. As a motivating example, we show how the library can be used to detect the convexity of the reciprocal of the log mean temperature difference. This thesis introduces GALINI: a novel solver that is easy to extend at runtime with new 1) cutting planes, 2) primal heuristics, 3) branching strategies, 4) node selection strategies, and 5) relaxations.GALINI uses Pyomo to represent optimization problems, this decision makes it possible to integrate with the existing Pyomo ecosystem to provide, for example, building blocks for relaxations. We test the solver on two large datasets and show that the performance is comparable to existing open source solvers. Finally, we present a library to formulate pooling problems, a class of network flow problems, using Pyomo. The library provides a mechanism to automatically generate the PQ-formulation for pooling problems. Since the library keeps the knowledge of the original network, it can 1) use a mixed-integer programming primal heuristic specialized for the pooling problem to find a feasible solution, and 2) generate valid cuts for the pooling problem. We use this library to develop an extension for GALINI that uses the mixed-integer programming primal heuristic to find a feasible solution and that generates cuts at every node of the branch & cut algorithm. We test GALINI with the pooling extensions on large scale instances of the pooling problem and show that we obtain results that are comparable to or better than the best available commercial solver on dense instances.Open Acces

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

Deterministic global optimization approach to bilinear process network synthesis

Master'sMASTER OF ENGINEERIN