The Hartree-Fock method is well known in quantum chemistry, and widely used to obtain atomic and molecular eletronic wave functions, based on the minimization of a functional of the energy. This gives rise to a multi-extremal, nonconvex, polynomial optimization problem. We give a novel mathematical programming formulation of the problem, which we solve by using … Read more
A theory of globally convergent trust-region methods for self-consistent field electronic structure calculations that use the density matrices as variables is developed. The optimization is performed by means of sequential global minimizations of a quadratic model of the true energy. The global minimization of this quadratic model, subject to the idempotency of the density matrix … Read more
We propose a Greedy Randomized Adaptive Search Procedure (GRASP) for solving continuous global optimization problems subject to box constraints. The method was tested on benchmark functions and the computational results show that our approach was able to find, in a few seconds, optimal solutions for all tested functions despite not using any gradient information about … Read more
This paper describes Knitro 5.0, a C-package for nonlinear optimization that combines complementary approaches to nonlinear optimization to achieve robust performance over a wide range of application requirements. The package is designed for solving large-scale, smooth nonlinear programming problems, and it is also effective for the following special cases: unconstrained optimization, nonlinear systems of equations, … Read more
Support set invariancy sensitivity analysis deals with finding the range of the parameter variation where there are optimal solutions with the same positive variables for all parameter values throughout this range. This approach to sensitivity analysis has been studied for Linear Optimization (LO) and Convex Quadratic Optimization (CQO) problems, when they are in standard form. … Read more
In this paper, we are concerned with nonlinear minimization problems with second order cone constraints. A primal-dual interior point method is proposed for solving the problems. We also propose a new primal-dual merit function by combining the barrier penalty function and the potential function within the framework of the line search strategy, and show the … Read more
This paper presents a genetic algorithm for the Resource Constrained Project Scheduling Problem (RCPSP). The chromosome representation of the problem is based on random keys. The schedule is constructed using a heuristic priority rule in which the priorities of the activities are defined by the genetic algorithm. The heuristic generates parameterized active schedules. The approach … Read more
The purpose of this paper is two-fold. Firstly, we show that every Cholesky-based weighted central path for semidefinite programming is analytic under strict complementarity. This result is applied to homogeneous cone programming to show that the central paths defined by the known class of optimal self-concordant barriers are analytic in the presence of strictly complementary … Read more