Vienna Ab -initio Simulation Package(VASP), with projected augmented wave method implemented, can perform ab-inition calculations and have successed in liquids, as well as solid state matters.

• 第一性原理计算在给定物质成分的情况下就可计算出物质的结构、性质，预测物质的性能，已经在材料的计算领域取得了极大的成功。