Energy Minimization Techniques in Materials Modeling

Abstract

Energy minimization is one of the simplest but most widely applied of modeling procedures; indeed, its applications have ranged from biomolecular systems to superconducting oxides. Moreover, minimization is often the first stage in any modeling procedure. In this section, we review the basic concepts and techniques, before providing a number of topical examples. We aim to show both the wide scope of the method as well as its extensive limitations.