pseudopotential

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。

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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；

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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

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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.

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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.

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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。

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