Science. 1986 Oct 31;234(4776):549-53. doi: 10.1126/science.234.4776.549.
It is now possible to start with a simple model of a solid composed of atomic cores and itinerant valence electrons and compute the total energy for a given structural arrangement of atoms with enough precision to predict the existence of new solids and their properties. The application of the model based on the pseudopotential method is described with silicon chosen as a prototype material. With only information about the constituent atoms, the electronic, structural, vibrational, and even superconducting properties of solids can be calculated from first principles. The successful predictions of superconductivity in highly condensed hexagonal silicon and the existence of new high-pressure semiconductor phases are highlighted. A discussion is presented of the use of the method to discover new stable or metastable solids at high pressures.
现在，可以从由原子核心和巡游价电子组成的简单固体模型开始，并对给定的原子结构排列进行足够精确的总能量计算，从而可以预测新固体及其性质的存在。本文以硅为原型材料，描述了基于赝势方法的模型的应用。仅通过有关组成原子的信息，就可以从第一性原理计算出固体的电子、结构、振动甚至超导性质。重点介绍了该方法在高度凝聚的六方硅中成功预测超导以及新的高压半导体相存在的情况。还讨论了该方法在高压下发现新的稳定或亚稳固体的应用。
