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 …

The field of inverse problems has experienced explosive growth in the last few decades.
This is due in part to the importance of applications, like biomedical and seismic imaging …

We propose an effective algorithm to resolve the stress-constrained topology optimization
problem. Our procedure combines a density filter for length scale control, the solid isotropic …

Nonmonotone projected gradient techniques are considered for the minimization of
differentiable functions on closed convex sets. The classical projected gradient schemes are …

Molecular Dynamics is a powerful methodology for the comprehension at molecular level of
many chemical and biochemical systems. The theories and techniques developed for …

This paper presents an analytically robust, globally convergent approach to managing the
use of approximation models of varying fidelity in optimization. By robust global behaviour …

Solving optimization problems in complex systems often requires the implementation of
advanced mathematical techniques. Quadratic programming (QP) is one technique that …

We analyze a trust region version of Newton's method for bound-constrained problems. Our
approach relies on the geometry of the feasible set, not on the particular representation in …

Fortran 77 software implementing the SPG method is introduced. SPG is a nonmonotone
projected gradient algorithm for solving large-scale convex-constrained optimization …

An active set algorithm (ASA) for box constrained optimization is developed. The algorithm
consists of a nonmonotone gradient projection step, an unconstrained optimization step, and …