伪势
Change the pseudopotential or improve the code. 听 听 听 听 听 听 听 write(message(3)
The two-body problem with hard-sphere interaction in any-dimensional space is studied to obtain a unified pseudopotential operator for the interaction. 我们研究任意空间维数下两个粒子的硬球相互作用，得到其相互作用赝势的统一表达式。
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。
The electronic structure of orthorhombic perovskite compound is studied by first-principles calculations based on the ab initio pseudopotential and plane wave basis. 本文采用基于密度泛函理论的平面波赝势方法，在局域密度近似下，研究了具有正交结构的 化合物的电子结构。
Based on pseudopotential theory, with the dissembling of crystal framework, this paper calculated the atom potentials in the intermetallic compound Fe 3Al. 以矿物晶体结构、晶体化学理论为基础,根据镁电气石的晶胞参数、原子排列的特点等,提出了其最小纳米微粒的假设。
