Tight-binding modelling of materials

摘要: The tight-binding method of modelling materials lies between the very accurate, expensive, ab initio methods and fast but limited empirical methods. When compared with methods, is typically two to three orders magnitude faster, suffers from a reduction in transferability due approximations made; when slower, quantum mechanical nature bonding retained, ensuring that angular correctly described far equilibrium structures. Tight-binding therefore useful for large number situations which effects are significant, system size makes calculations impractical. In this paper we review theoretical basis method, range approaches used exactly or approximately solve equations. We then consider representative selection huge systems have been studied using tight-binding, identifying physical characteristics favour particular examples drawn metallic, semiconducting ionic systems. Looking beyond standard work has done improve accuracy moving opposite direction relationship models.