Certified Roundoff Error Bounds Using Semidefinite Programming.

Roundoff errors cannot be avoided when implementing numerical programs with finite precision. The ability to reason about rounding is especially important if one wants to explore a range of potential representations, for instance for FPGAs or custom hardware implementation. This problem becomes challenging when the program does not employ solely linear operations as non-linearities are inherent to many interesting computational problems in real-world applications. Existing solutions to reasoning are limited in the presence of nonlinear correlations between variables, leading to either imprecise bounds or high analysis time. Furthermore, while it is easy to implement a straightforward method such as interval arithmetic, sophisticated techniques are less straightforward to implement in a formal setting. Thus there is a need for methods which output certificates that can be formally validated inside a proof assistant. We present a framework to provide upper bounds on absolute roundoff errors. This framework is based on optimization techniques employing semidefinite programming and sums of squares certificates, which can be formally checked inside the Coq theorem prover. Our tool covers a wide range of nonlinear programs, including polynomials and transcendental operations as well as conditional statements. We illustrate the efficiency and precision of this tool on non-trivial programs coming from biology, optimization and space control. Our tool produces more precise error bounds for 37 percent of all programs and yields better performance in 73 percent of all programs

Subtropical Real Root Finding

We describe a new incomplete but terminating method for real root finding for large multivariate polynomials. We take an abstract view of the polynomial as the set of exponent vectors associated with sign information on the coefficients. Then we employ linear programming to heuristically find roots. There is a specialized variant for roots with exclusively positive coordinates, which is of considerable interest for applications in chemistry and systems biology. An implementation of our method combining the computer algebra system Reduce with the linear programming solver Gurobi has been successfully applied to input data originating from established mathematical models used in these areas. We have solved several hundred problems with up to more than 800000 monomials in up to 10 variables with degrees up to 12. Our method has failed due to its incompleteness in less than 8 percent of the cases

Topics in exact precision mathematical programming

The focus of this dissertation is the advancement of theory and computation related to exact precision mathematical programming. Optimization software based on floating-point arithmetic can return suboptimal or incorrect resulting because of round-off errors or the use of numerical tolerances. Exact or correct results are necessary for some applications. Implementing software entirely in rational arithmetic can be prohibitively slow. A viable alternative is the use of hybrid methods that use fast numerical computation to obtain approximate results that are then verified or corrected with safe or exact computation. We study fast methods for sparse exact rational linear algebra, which arises as a bottleneck when solving linear programming problems exactly. Output sensitive methods for exact linear algebra are studied. Finally, a new method for computing valid linear programming bounds is introduced and proven effective as a subroutine for solving mixed-integer linear programming problems exactly. Extensive computational results are presented for each topic.Ph.D.Committee Chair: Dr. William J. Cook; Committee Member: Dr. George Nemhauser; Committee Member: Dr. Robin Thomas; Committee Member: Dr. Santanu Dey; Committee Member: Dr. Shabbir Ahmed; Committee Member: Dr. Zonghao G

Design and implementation of a modular interior-point solver for linear optimization

This paper introduces the algorithmic design and implementation of Tulip, an open-source interior-point solver for linear optimization. It implements a regularized homogeneous interior-point algorithm with multiple centrality corrections, and therefore handles unbounded and infeasible problems. The solver is written in Julia, thus allowing for a flexible and efficient implementation: Tulip's algorithmic framework is fully disentangled from linear algebra implementations and from a model's arithmetic. In particular, this allows to seamlessly integrate specialized routines for structured problems. Extensive computational results are reported. We find that Tulip is competitive with open-source interior-point solvers on the H. Mittelmann's benchmark of barrier linear programming solvers. Furthermore, we design specialized linear algebra routines for structured master problems in the context of Dantzig-Wolfe decomposition. These routines yield a tenfold speedup on large and dense instances that arise in power systems operation and two-stage stochastic programming, thereby outperforming state-of-the-art commercial interior point method solvers. Finally, we illustrate Tulip's ability to use different levels of arithmetic precision by solving problems in extended precision

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