pseudopotential

Pseudopotential can be constructed to further reduce the computational burden with a requirement that it keeps the same scattering properties as real potential for valence electrons outside a core region.

为了更进一步的减少计算量，构造了一种代替真实势的势函数，即赝势。它与真实的势在芯电子区域外的价电子轨道拥有同样的散射性质。

Calculations of Hugoniot curves for five simple metals with pseudopotential method

用赝势方法计算五种简单金属的Hugoniot曲线

Using pseudopotential method, we calculated the crystal energy of Pb with fcc structure and diamond structure.

本文用赝势方法计算了铅的面心立方结构和金刚石结构的晶体总能,讨论了两种结构在高压下的稳定性.

The calculation procedures are as follows: the full band structure is calculated by nonlocal empirical pseudopotential approach;

计算过程如下：锗的全能带由nonlocal empirical pseudopotential方法求得；

A pseudopotential calculation method of superlattice with long period is proposed.

本文提出了一个用赝势计算长周期超晶格的方法。

The calculated values are affected by lattice constant , selection of pseudopotential and selection of exchange-correlation energy.

晶格参数的优化 、 赝势的选取和交换关联项的选择都对计算结果有较大影响.