Ground-state wave functions and energies of solids

被引:0
作者
机构
关键词
D O I
10.1002/(SICI)1097-461X(2000)76:33.0.CO;2-H
中图分类号
学科分类号
摘要
It is possible to calculate the sound-state wave function and energy of a periodic solid by applying quantum chemical methods. The accuracy achieved is comparable with that for small molecules. The many-body problem of the correlated ground state is expressed in terms of cumulant scattering matrices. This provides a link to the method of increments which can also be derived from the Bethe-Goldstone equations. The theory is applied to calculate primarily the cohesive energy, but also other properties of group IV semiconductors, III-V compounds, and the ionic crystals MgO, CaO, and NiO. It is demonstrated that the scattering-matrix approach can be also applied to strongly correlated electron systems. As a first step in that direction a diamond lattice is considered when the bond lengths are stretched toward infinity.
引用
收藏
相关论文
empty
未找到相关数据