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- Ultrasoft pseudopotential method 超软赝势方法
- Keywords TiSi_2;Bulk modulus;Ab initio;Ultrasoft pseudopotential; 体弹性模量;从头计算;超软赝势;
- ultrasoft pseudopotential 超软赝势
- Change the pseudopotential or improve the code. 听 听 听 听 听 听 听 write(message(3);'(a)') 'are needed.
- Grenz rays (also called ultrasoft X-rays or Bucky rays) was a popular treatment of psoriasis during the middle of the 20th century. 国境射线（也称为超软X射线或巴基射线）是在20世纪中叶流行的牛皮癣治疗。
- The vibrational modes of BaTiO3 and PbTiO3 in different crystalline phases have been investigated by means of density functional theory pseudopotential method. 摘要采用密度泛函赝势的方法，研究了不同晶相的钛酸铅和钛酸钡的振动模式。
- 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。
- There are conflicting definitions about the basis sets in the input file. Note that the 6-31G basis set are all-electron basis set. Why should you input pseudopotential? 你的意思是说我应该用价电子基组吗？什么是价电子基组啊？能举个例子吗？我感觉有可能就是因为这个原因导致不收敛的。
- Meanwhile,we also confirm that this conclusion still holds for the practical band in some metals,such as Ti,Zr and Hf with hcp structure as well as Fe with bcc structure etc. ,using ab initio pseudopotential and average bond energy methods. 并进一步在hcp结构的钛(Ti)、锆 (Zr)和铪 (Hf)以及bcc结构的铁 (Fe)等金属中 ;采用从头赝势能带计算方法和平均键能计算方法 ;证实在这些金属的实际能带中 ;平均键能 (Em)值仍然非常接近于费米能级 (EF)值 .
- pseudopotential plane-wave method; 赝势平面波方法；
- plane-wave pseudopotential method 赝势平面波方法
- First principles pseudopotential plane-wave method 第一原理赝势平面波方法
- Pseudopotential density- functional theory 赝势密度泛函理论
- Pseudopotential plane-wave theory 赝势平面波方法
- plane - wave pseudopotential method 赝势平面波方法
- plane-wave pseudopotential theory 赝势平面波
- pseudopotential plane-wave method 赝势平面波方法
