| 查看: 1128 | 回复: 3 | ||
hwceng0816木虫 (著名写手)
|
[求助]
帮忙翻译第一性原理的文献
|
|
本人在第一性原理这一方面还不怎么懂，一些东西翻译不出来 帮忙翻译一下，关于CASTEP软件的一些设置 A Cambridge Serial Total Energy Package (CASTEP) [15,16] was used for first- principle calculation and phase stability comparison.For the total energy calculation, the exchange-correlation potential adopted a general gradient approximation (GGA) to investigate the energetic and electronic structures as well as the geometric characteristics of various phases and or compounds. Ultrasoftpseudopotentials represented in reciprocal space improved by the Perdew-Wang (PW91) exchange-correlation potentials were used for all elements in our models. Sampling of the irreducible wedge of the Brillouin zone was performed by adopting corresponding k-points for each phase with a regular Monkhorst–Pack grid of special k-points, i.e., 4 × 4 × 2 and 5 × 5 × 5for Mg2Ca and Al2Ca primitive cells, respectively. A finite basis set correctionwas applied for evaluation of energy and stress. In the calculation of self-consistent field (SCF), the Pulay scheme of density mixing was adopted . All atomic positions in the supercell in different phases were relaxed according to the total energy and force using the BFGS scheme based on the cell optimization criterion (the RMS force of 0.03 eV/ A, the stress of 0.05 GPa and the displacement of 0.001 A). The calculation of total energy and electronic structure were performed after geometry optimization of different crystal lattices derived from their corresponding phases with SCF tolerance of 1 × 105eV under GGA-PW91 potentials |
回复此楼» 猜你喜欢
磺酰氟产物，毕不了业了！
已经有4人回复
-
论文终于录用啦！满足毕业条件了
已经有16人回复
-
求个博导看看
已经有19人回复
-
投稿Elsevier的杂志（返修），总是在选择OA和subscription界面被踢皮球
已经有8人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 帮忙翻译文献中两段实验过程 谢谢大侠帮助
已经有3人回复
- 帮忙翻译几段英文文献
已经有3人回复
- 帮忙翻译一段英文文献
已经有3人回复
- 帮忙翻译下文献啊 正在做实验 急急急啊
已经有1人回复
- 文献学习：第一性原理计算合成氨反应速率（science,2005）
已经有7人回复
- 请强人们帮忙翻译个文献！！十万火急！
已经有8人回复
- 德文文献的一段，麻烦帮忙翻译一下
已经有1人回复
- 求助帮忙翻译文献
已经有5人回复
- 【求助】求助关于采用第一性原理计算晶面电荷密度的文章
已经有4人回复
- 请帮忙翻译一下，谢谢
已经有4人回复
- 急！帮忙翻译一些分子生物学方面的英文文献段落
已经有6人回复
- 【求助成功】第一性原理的英文翻译是什么？
已经有7人回复
- 【求助】帮忙翻译一下文献（有机合成）
已经有7人回复
- 第一性原理相关文献及CASTEP中文教程，已搜索无重复，需要的顶一下！！！
已经有29人回复
2楼2012-02-09 23:41:54
wzbhit
至尊木虫 (著名写手)
- 应助: 84 (初中生)
- 金币: 11959.7
- 散金: 26
- 红花: 36
- 帖子: 1162
- 在线: 256.7小时
- 虫号: 1128043
- 注册: 2010-10-21
- 专业: 理论和计算化学
3楼2012-02-10 09:27:05
hwceng0816
木虫 (著名写手)
- 应助: 130 (高中生)
- 金币: 4121
- 散金: 244
- 红花: 46
- 帖子: 1914
- 在线: 1123.9小时
- 虫号: 1529751
- 注册: 2011-12-08
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
4楼2012-02-10 09:59:16