A Simplified First-Principles Tight-Binding Method for Molecular Dynamics Simulations and Other Applications
The growth of a crystal or interface, the interaction between an adatom and surface, defect reactions in crystals, migration of atoms in solids, and a wide range of other phenomena can be simulated by the technique of molecular dynamics. Here the many-body classical equations of motion are solved as a function of time, and the physical process is studied in real time. The equations of motion are prescribed once the instantaneous forces are given. In covalent solids, bonds are formed between atoms which share electrons. The strength of the bond depends on the local environment, making the forces between atoms more complicated than a sum of two-body forces. Potentials have been devised  which mimic these many atom effects. However, the many-body effects are clearly rooted in the electronic structure of the material and a superior method is to obtain these forces directly from the electronic structure.
KeywordsMatrix Element Neutral Atom Band Structure Energy Plane Wave Expansion Electronic Structure Method
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