摘要
应用自洽和全电子的线性化缀加平面波方法，在密度泛函近似和间隙区完整势函数近似下，计算了５８种元素晶体的结合能。它们不但包括简单金属、贵金属和过渡金属，还包括共价固体和惰性气体原子组成的固体。在这样广的对象范围内，仔细讨论了获得高精度结果的统一的计算条件和方法。
All electron self consistent linearized augmented planewave band method in the local spin density functional and warped muffin tin approximation is used to calculate the cohesive energy of as many as 58 elemental crystals including not only simple, noble and transition metals, but also the covalent and inert gas so lids. Calculation scheme for achieving good results for this wide range of cryst a ls is thoroughly discussed. The numerical results are in general agreement with those of other band structure methods and the experimental data.
出处
《计算物理》
CSCD
北大核心
1999年第4期372-394,共23页
Chinese Journal of Computational Physics
基金
国家自然科学基金,国家"攀登计划"资助项目
